Mrv2104 06072104182D          

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   18.1649  -18.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5988  -18.5334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3219  -17.3016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8864  -18.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0414  -16.8979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1704  -18.5230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8934  -17.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6129  -16.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7469  -17.3190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7363  -18.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0379  -16.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1669  -19.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5988  -19.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1669  -17.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043  -18.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183  -16.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8793  -19.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4543  -19.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4543  -18.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7469  -15.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384  -19.3512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7384  -18.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183  -15.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0332  -20.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7609  -16.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4369  -18.9371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17  2  1  6  0  0  0
 19  3  1  1  0  0  0
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 29  6  1  1  0  0  0
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M  END
> <DATABASE_ID>
PHUB000014

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1([C@H](O)C[C@@]2(C)[C@]3([H])CC=C4[C@@]([H])(CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C)[C@@](C)(O)C(=O)\C=C\C(C)(C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1

> <INCHI_KEY>
DGIGXLXLGBAJJN-TUOUHCSQSA-N

> <FORMULA>
C32H48O8

> <MOLECULAR_WEIGHT>
560.728

> <EXACT_MASS>
560.334918506

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1690225008950697e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
62.28740108353742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,6R)-6-[(1R,2R,3aS,3bS,7S,9aR,9bR,11aR)-2,7-dihydroxy-9b-(hydroxymethyl)-3a,6,6,11a-tetramethyl-10-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.159852057666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.621925028496067

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.938366656363076

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8705403425165059

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
152.14809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitacin C

> <JCHEM_VEBER_RULE>
0

$$$$