Mrv2104 06072104192D          

 57 63  0  0  0  0            999 V2000
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    2.0841   -1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8129   -1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4130   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1707    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    0.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5982    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6270    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3559    1.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316    2.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3572   -1.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0559   -1.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB000161

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCC(C)(CC1C1=CCC3C4(C)CCC(OC5OC(C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(O)=O)C(C)(CO)C4CCC3(C)C1(C)CC2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C42H66O15/c1-37-13-14-38(2,36(52)53)17-21(37)20-7-8-24-39(3)11-10-25(40(4,19-44)23(39)9-12-42(24,6)41(20,5)16-15-37)55-35-32(29(48)28(47)31(56-35)33(50)51)57-34-30(49)27(46)26(45)22(18-43)54-34/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)

> <INCHI_KEY>
FXYSHYMHTAACSV-UHFFFAOYNA-N

> <FORMULA>
C42H66O15

> <MOLECULAR_WEIGHT>
810.975

> <EXACT_MASS>
810.440171425

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9956849404595187

> <JCHEM_AVERAGE_POLARIZABILITY>
86.65683745408616

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.092665523333331

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.639097901429497

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.340259240783751

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595753678

> <JCHEM_POLAR_SURFACE_AREA>
253.12999999999994

> <JCHEM_REFRACTIVITY>
200.09320000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$