Mrv0541 05061312372D          

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M  END
> <DATABASE_ID>
CHEM034480

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)CCCC2(C)C1CCC1(C)C(CC(O)C3=CC(=O)OC3OC(=O)\C=C\C3=CC=CC=C3)C(O)(CO)CCC21

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/b12-11+

> <INCHI_KEY>
SXPHINZZVYORPV-VAWYXSNFSA-N

> <FORMULA>
C34H46O7

> <MOLECULAR_WEIGHT>
566.7248

> <EXACT_MASS>
566.324353826

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
62.922385889167074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-1-yl]ethyl}-5-oxo-2,5-dihydrofuran-2-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
5.820499354333331

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.657922256695347

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8929373937593965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0640990869779285

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
156.7372

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{1-hydroxy-2-[2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-decahydrophenanthren-1-yl]ethyl}-5-oxo-2H-furan-2-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
25-Cinnamoylvulgaroside

> <CAS>
172616-90-9

$$$$