Mrv0541 05061311532D          

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M  END
> <DATABASE_ID>
CHEM033677

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(O)=O)C(C)(C)C3CCC2(C)C2(C)CCC(C12)C1(C)CCC(O1)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O8/c1-20(36)41-22-18-24-32(6)14-12-25(42-28(39)19-27(37)38)30(2,3)23(32)11-16-33(24,7)34(8)15-10-21(29(22)34)35(9)17-13-26(43-35)31(4,5)40/h21-26,29,40H,10-19H2,1-9H3,(H,37,38)

> <INCHI_KEY>
RLVAVWQAAQFUOP-UHFFFAOYSA-N

> <FORMULA>
C35H56O8

> <MOLECULAR_WEIGHT>
604.8143

> <EXACT_MASS>
604.397518768

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
68.42501354678676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[16-(acetyloxy)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-oxopropanoic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.327681833333331

> <ALOGPS_LOGS>
-6.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.325328775704747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.29453936317829

> <JCHEM_PKA_STRONGEST_BASIC>
-3.09390119352444

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
160.7205

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[16-(acetyloxy)-14-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Epipapyriferic acid

> <CAS>
151890-02-7

$$$$