Mrv1652309052202132D          

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    2.1231   -0.7004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0204533

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C\[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O5/c1-17(2)7-8-18(3)22-9-10-23(27(22,5)13-14-33-19(4)29)21-16-25(31)24-15-20(30)11-12-28(24,6)26(21)32/h7-8,16-18,20,22-25,30-31H,9-15H2,1-6H3/b8-7+/t18-,20+,22-,23+,24-,25+,27-,28+/m1/s1

> <INCHI_KEY>
HURHMFSVMAENRK-NQZWFRJXSA-N

> <FORMULA>
C28H44O5

> <MOLECULAR_WEIGHT>
460.655

> <EXACT_MASS>
460.318874517

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.86280534132743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-1,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-1-methyl-5-[(2R,3E)-5-methylhex-3-en-2-yl]cyclopentyl]ethyl acetate

> <JCHEM_LOGP>
4.623914639666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.320129186071412

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.414074017520765

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6918870534086583

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
132.25039999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R,2R,5R)-2-[(4S,4aS,6S,8aS)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2R,3E)-5-methylhex-3-en-2-yl]cyclopentyl]ethyl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0204533

> <GENERIC_NAME>
2-[(1r,2r,5r)-2-[(4s,4as,6s,8as)-4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]-1-methyl-5-[(2r,3e)-5-methylhex-3-en-2-yl]cyclopentyl]ethyl acetate

$$$$