Mrv0541 02241212282D          

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M  END
> <DATABASE_ID>
CHEM024015

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[C@@H]1O[C@]23C=C[C@@]4([H])[C@]5(C)CC[C@]([H])([C@H](C)C\C=C\C(C)(O)C)[C@@]5(C)CCC14[C@]2([H])CC[C@H](O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H50O4/c1-20(10-9-15-26(2,3)33)21-13-16-29(7)22-14-17-31-23(11-12-24(32)27(31,4)5)30(22,25(34-8)35-31)19-18-28(21,29)6/h9,14-15,17,20-25,32-33H,10-13,16,18-19H2,1-8H3/b15-9+/t20-,21-,22+,23+,24+,25-,28-,29+,30?,31-/m1/s1

> <INCHI_KEY>
LZKVXEZYUAJCDF-UQHQDSPHSA-N

> <FORMULA>
C31H50O4

> <MOLECULAR_WEIGHT>
486.7263

> <EXACT_MASS>
486.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.777832577693665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5S,8R,9R,13S,16S,19R)-8-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-ol

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
5.756835172666666

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.781315978829436

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.621062831598014

> <JCHEM_PKA_STRONGEST_BASIC>
-1.580759873019562

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
142.36939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5S,8R,9R,13S,16S,19R)-8-[(2R,4E)-6-hydroxy-6-methylhept-4-en-2-yl]-19-methoxy-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-2-en-16-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
5beta,19-Epoxy-19-methoxycucurbita-6,23(E)-diene-3beta,25-diol

> <CAS>
332950-28-4

$$$$