Mrv0541 05061308252D          

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M  END
> <DATABASE_ID>
CHEM029293

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC(=O)\C=C(\C)C(O)=O)C1CC(O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-26(35)32(8)23-9-10-25-29(4,5)27(38-20(3)33)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)/b19-16-

> <INCHI_KEY>
SUTMBPWDBAUJCG-MNDPQUGUSA-N

> <FORMULA>
C32H46O6

> <MOLECULAR_WEIGHT>
526.704

> <EXACT_MASS>
526.329439204

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.53001729498648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
4.9272852276666645

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3132771790767896

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43543218059016453

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
148.6636

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-6-[5-(acetyloxy)-12-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methyl-4-oxohept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(24E)-3alpha-Acetoxy-15alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid

> <CAS>
117383-37-6

$$$$