Mrv0541 05041402162D          

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M  END
> <DATABASE_ID>
NP0265456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C1=C([H])/[C@@]2([H])[C@]([H])(O)C(=C)[C@@]([H])(C)[C@@]3([H])[C@]([H])(CC4=CC=CC=C4)N=C(O)[C@@]23[C@]([H])(OC(C)=O)\C([H])=C([H])\[C@@](C)(O)C(=O)[C@@]([H])(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-17-10-9-13-22-26(33)19(3)18(2)25-23(16-21-11-7-6-8-12-21)31-28(35)30(22,25)24(37-20(4)32)14-15-29(5,36)27(17)34/h6-9,11-15,17-18,22-26,33,36H,3,10,16H2,1-2,4-5H3,(H,31,35)/b13-9+,15-14+/t17-,18+,22-,23-,24+,25-,26+,29+,30+/m0/s1

> <INCHI_KEY>
SDZRWUKZFQQKKV-JHADDHBZSA-N

> <FORMULA>
C30H37NO6

> <MOLECULAR_WEIGHT>
507.6179

> <EXACT_MASS>
507.262087921

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
55.25212828276025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6S,6aR,10S,12R,15R,15aR,15bR)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-11-oxo-3H,4H,5H,6H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.9348444166666665

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.867283424060293

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.466355628977148

> <JCHEM_PKA_STRONGEST_BASIC>
3.9252923263989405

> <JCHEM_POLAR_SURFACE_AREA>
116.42

> <JCHEM_REFRACTIVITY>
142.04450000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6S,6aR,10S,12R,15R,15aR,15bR)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-11-oxo-3H,4H,6H,6aH,9H,10H,15H,15bH-cycloundeca[e]isoindol-15-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0265456

> <GENERIC_NAME>
(3s,3ar,4s,6s,6ar,10s,12r,15r,15ar)-3-benzyl-1,6,12-trihydroxy-4,10,12-trimethyl-5-methylidene-11-oxo-3h,3ah,4h,6h,6ah,9h,10h,15h-cycloundeca[d]isoindol-15-yl acetate

$$$$