Mrv2104 02062317292D          

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M  END
> <DATABASE_ID>
PHUB002584

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1(C)OC2CC(=O)OC[C@@]22C1CC(=O)[C@]1(C)C2CC[C@@](C)(C(OC2OC(CO)C(O)C(O)C2O)C2=COC=C2)[C@@]11OC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O14/c1-28(2)17-9-18(34)30(4)16(31(17)13-42-20(35)10-19(31)45-28)5-7-29(3,32(30)25(46-32)26(39)40)24(14-6-8-41-12-14)44-27-23(38)22(37)21(36)15(11-33)43-27/h6,8,12,15-17,19,21-25,27,33,36-38H,5,7,9-11,13H2,1-4H3,(H,39,40)/t15?,16?,17?,19?,21?,22?,23?,24?,25?,27?,29-,30-,31+,32+/m0/s1

> <INCHI_KEY>
FYIKIBQJAJRKQM-LECQIBCFSA-N

> <FORMULA>
C32H42O14

> <MOLECULAR_WEIGHT>
650.674

> <EXACT_MASS>
650.257456032

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990809219528796

> <JCHEM_AVERAGE_POLARIZABILITY>
64.00301428310605

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,5'S,7'R)-5'-[(furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.021884370666664238

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210050063107467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9670950902981823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888674246588524

> <JCHEM_POLAR_SURFACE_AREA>
214.95

> <JCHEM_REFRACTIVITY>
150.62470000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,5'S,7'R)-5'-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5',7',11',11'-tetramethyl-8',15'-dioxo-12',16'-dioxaspiro[oxirane-2,6'-tetracyclo[8.7.0.0^{1,13}.0^{2,7}]heptadecane]-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$