(8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol

C22H33NO3Si — CID 101280450

IUPAC(8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol
SMILESCO/N=C1/CC[C@@]2(O)[C@@H]3CCc4cc(O[Si](C)(C)C)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H33NO3Si/c1-21-12-10-18-17-8-7-16(26-27(3,4)5)14-15(17)6-9-19(18)22(21,24)13-11-20(21)23-25-2/h7-8,14,18-19,24H,6,9-13H2,1-5H3/b23-20-/t18-,19-,21-,22-/m1/s1
InChIKeyCJUCWDRCQRKKGS-DRLZNXDBSA-N
MW387.60 g/mol
LogP4.87
Rot. Bonds3

About (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol

(8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol (PubChem CID 101280450) has the molecular formula C22H33NO3Si and a molecular weight of 387.60 g/mol. Its IUPAC name is (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol.

Molecular Properties

Compound Name(8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol
PubChem CID101280450
Molecular FormulaC22H33NO3Si
Molecular Weight387.60 g/mol
Exact Mass387.22
IUPAC Name(8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol
SMILESCO/N=C1/CC[C@@]2(O)[C@@H]3CCc4cc(O[Si](C)(C)C)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C22H33NO3Si/c1-21-12-10-18-17-8-7-16(26-27(3,4)5)14-15(17)6-9-19(18)22(21,24)13-11-20(21)23-25-2/h7-8,14,18-19,24H,6,9-13H2,1-5H3/b23-20-/t18-,19-,21-,22-/m1/s1
InChIKeyCJUCWDRCQRKKGS-DRLZNXDBSA-N
XLogP4.87
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol with MolForge

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Related Compounds

[(8R,9S,13R,14R,17E)-17-methoxyimino-13-methyl-14-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 20845845
(Z,7R,8R,9S,13S,14S)-N-methoxy-13-methyl-3,7-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
CID 101280452
(E,8R,9S,13S,14S,17R)-N-methoxy-13-methyl-3,17-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine
CID 177437355
(Z,8R,9S,13S,14S,17S)-N-methoxy-13-methyl-3,17-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine
CID 101281752
(Z,6S,8R,9S,13S,14S)-N,6-dimethoxy-13-methyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
CID 101280448
trimethyl-[[(8S,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]silane
CID 22296261
(E,8R,9S,13S,14S)-N-methoxy-1,13-dimethyl-3-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-imine
CID 20845867
(2R,11S,14S)-7-methoxy-14-methylpentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-5(10),6,8-trien-15-ol
CID 10066244
trimethyl-[[(16S,17S)-13-methyl-3,16-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 91746651
13-methyl-3-trimethylsilyloxy-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
CID 632074
(Z,8R,9S,13S,14S,17R)-N,3-dimethoxy-13-methyl-17-trimethylsilyloxy-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-16-imine
CID 101281749
(1R,2S,5S,6R,9S,12S)-5-hydroxy-16-methoxy-5,9-dimethylpentacyclo[10.8.0.02,6.02,9.013,18]icosa-13(18),14,16-trien-8-one
CID 10594293

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol?
The IUPAC name of (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol (CID 101280450) is (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol.
What is the SMILES notation for (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol?
The canonical SMILES for (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol is CO/N=C1/CC[C@@]2(O)[C@@H]3CCc4cc(O[Si](C)(C)C)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol?
The InChIKey is CJUCWDRCQRKKGS-DRLZNXDBSA-N. The full InChI is InChI=1S/C22H33NO3Si/c1-21-12-10-18-17-8-7-16(26-27(3,4)5)14-15(17)6-9-19(18)22(21,24)13-11-20(21)23-25-2/h7-8,14,18-19,24H,6,9-13H2,1-5H3/b23-20-/t18-,19-,21-,22-/m1/s1.
What are the key properties of (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol?
(8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol has a molecular weight of 387.60 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13R,14R,17Z)-17-methoxyimino-13-methyl-3-trimethylsilyloxy-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-14-ol is sourced from PubChem (CID 101280450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).