Mrv0541 02241223412D          

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M  END
> <DATABASE_ID>
CHEM025829

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(CO)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+

> <INCHI_KEY>
IHTCCHVMPGDDSL-VAWYXSNFSA-N

> <FORMULA>
C32H46O9

> <MOLECULAR_WEIGHT>
574.7022

> <EXACT_MASS>
574.31418307

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
62.051577852309016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-[4,13-dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
1.8523138426666668

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.477750550643833

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.79944156162125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8308414625741944

> <JCHEM_POLAR_SURFACE_AREA>
158.42999999999998

> <JCHEM_REFRACTIVITY>
152.81800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-6-[4,13-dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cucurbitacin A

$$$$