Mrv1652309112210132D          

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M  END
> <DATABASE_ID>
NP0311904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C[C@@H](C)C1=C(O)C(=O)[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O10/c1-15(2)12-18(34)13-16(3)22-24(35)25(36)23-20-7-6-17-14-19(8-10-32(17,4)21(20)9-11-33(22,23)5)42-31-28(39)26(37)27(38)29(43-31)30(40)41/h15-17,19-21,23,26-29,31,35,37-39H,6-14H2,1-5H3,(H,40,41)/t16-,17+,19+,20-,21+,23+,26+,27+,28-,29+,31-,32+,33-/m1/s1

> <INCHI_KEY>
CFFDFUDCYHFINU-HSSSCCAZSA-N

> <FORMULA>
C33H50O10

> <MOLECULAR_WEIGHT>
606.753

> <EXACT_MASS>
606.34039781

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
66.13943188511917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5S,7S,10R,11R,15S)-13-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-4-oxoheptan-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
3.400947119333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.18624180088115

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467243359725667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.68649922655017

> <JCHEM_POLAR_SURFACE_AREA>
170.82

> <JCHEM_REFRACTIVITY>
156.15

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,2S,5S,7S,10R,11R,15S)-13-hydroxy-2,15-dimethyl-14-[(2R)-6-methyl-4-oxoheptan-2-yl]-12-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-13-en-5-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0311904

> <GENERIC_NAME>
(2s,3s,4s,5r,6r)-6-{[(3ar,3br,5as,7s,9as,9bs,11as)-2-hydroxy-9a,11a-dimethyl-1-[(2r)-6-methyl-4-oxoheptan-2-yl]-3-oxo-3ah,3bh,4h,5h,5ah,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

$$$$