Mrv0541 02241209322D          

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M  END
> <DATABASE_ID>
CHEM029700

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(C)(C)\C=C\CC(C)C1CCC2(C)C3C=CC45OCC3(CCC12C)C4CCC(OC1OC(CO)C(O)C(O)C1O)C5(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H60O8/c1-22(10-9-15-32(2,3)42-8)23-13-16-35(7)25-14-17-37-26(36(25,21-43-37)19-18-34(23,35)6)11-12-27(33(37,4)5)45-31-30(41)29(40)28(39)24(20-38)44-31/h9,14-15,17,22-31,38-41H,10-13,16,18-21H2,1-8H3/b15-9+

> <INCHI_KEY>
MQGABSJZVJOSCX-OQLLNIDSSA-N

> <FORMULA>
C37H60O8

> <MOLECULAR_WEIGHT>
632.8675

> <EXACT_MASS>
632.428818896

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
73.17354661234737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-({8-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)oxane-3,4,5-triol

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.350223468666664

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200084385931639

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210546757678145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108354408589

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
173.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-({8-[(4E)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-yl}oxy)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Momordicoside G

> <CAS>
81371-54-2

> <SYNONYMS>
Momordicoside F1

$$$$