Mrv2104 06072104352D          

 60 66  0  0  0  0            999 V2000
 9999.8119 9999.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.9596 9998.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9996.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3851 9997.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.6691 9999.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3851 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8140 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.361810000.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.4673 9999.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9995.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510001.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9998.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5252 9996.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510003.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.791110003.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.2417 9999.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.5252 9997.9747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.359710004.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.504710002.8302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505010000.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.505010004.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.067810001.6072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.792410004.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.075910003.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.5241 9998.4006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8119 9997.1538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.648110001.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.934510002.4198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8108 9998.8069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.8108 9997.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.5253 9997.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2398 9997.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9999.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3850 9998.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3850 9997.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0995 9997.5694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.237610000.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.523110000.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.5231 9999.2269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.2376 9998.8145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.9521 9999.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.952110000.0520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.362110003.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.647610002.8323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.647610002.0072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.362110001.5948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.076610002.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.076610002.8323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.504810003.2434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.790310002.8309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.790310002.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.504810001.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.219310002.0058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.219310002.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9562 9997.9754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  3  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002045

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]2([H])O[C@@]23C[C@]4(CC2=C)CC[C@]2([H])[C@@](C)(CCC[C@@]2(C)[C@]4([H])CC3)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+/s2

> <INCHI_KEY>
UEDUENGHJMELGK-VEIGDQOJNA-N

> <FORMULA>
C38H60O18

> <MOLECULAR_WEIGHT>
804.88

> <EXACT_MASS>
804.377965092

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7767904307766182e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
81.28519610991569

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-2.161208385333333

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.308191996873678

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.841073042119964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536797

> <JCHEM_POLAR_SURFACE_AREA>
294.98

> <JCHEM_REFRACTIVITY>
186.14949999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,4S,5R,9S,10R,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$