Mrv1652309042220592D          

 54 56  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0200194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)OC\C(=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)C=C=C1C(C)(C)C[C@@H](C[C@@]1(C)O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C46H64O8/c1-12-17-41(50)52-31-36(24-25-40-42(6,7)28-38(53-35(5)47)29-44(40,10)51)23-16-21-33(3)19-14-13-18-32(2)20-15-22-34(4)39(49)30-46-43(8,9)26-37(48)27-45(46,11)54-46/h13-16,18-24,37-38,48,51H,12,17,26-31H2,1-11H3/b14-13+,20-15+,21-16+,32-18+,33-19+,34-22+,36-23-/t25?,37-,38-,44+,45+,46-/m0/s1

> <INCHI_KEY>
NEKQVGDUHFTLGS-MFFPCINUSA-N

> <FORMULA>
C46H64O8

> <MOLECULAR_WEIGHT>
745.01

> <EXACT_MASS>
744.460119021

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
87.44779234343741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl butanoate

> <JCHEM_LOGP>
7.133160362333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.127797470420603

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.030958148011738

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737175756069491

> <JCHEM_POLAR_SURFACE_AREA>
122.66000000000001

> <JCHEM_REFRACTIVITY>
222.91330000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E)-2-{2-[(2R,4S)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl butanoate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0200194

> <GENERIC_NAME>
(2z,4e,6e,8e,10e,12e,14e)-2-{2-[(2r,4s)-4-(acetyloxy)-2-hydroxy-2,6,6-trimethylcyclohexylidene]ethenyl}-17-[(1s,4s,6r)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-1-yl butanoate

$$$$