(8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H38O3Si2 — CID 22296876

IUPAC(8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(O[Si](C)(C)C)cc4CC[C@H]3[C@@H]1[C@H](O[Si](C)(C)C)CC2=O
InChIInChI=1S/C24H38O3Si2/c1-24-13-12-19-18-11-9-17(26-28(2,3)4)14-16(18)8-10-20(19)23(24)21(15-22(24)25)27-29(5,6)7/h9,11,14,19-21,23H,8,10,12-13,15H2,1-7H3/t19-,20-,21-,23-,24-/m1/s1
InChIKeyJOVDPPDNCYHFPZ-FKSMOVJBSA-N
MW430.74 g/mol
LogP6.16
Rot. Bonds4

About (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 22296876) has the molecular formula C24H38O3Si2 and a molecular weight of 430.74 g/mol. Its IUPAC name is (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID22296876
Molecular FormulaC24H38O3Si2
Molecular Weight430.74 g/mol
Exact Mass430.24
IUPAC Name(8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESC[C@]12CC[C@@H]3c4ccc(O[Si](C)(C)C)cc4CC[C@H]3[C@@H]1[C@H](O[Si](C)(C)C)CC2=O
InChIInChI=1S/C24H38O3Si2/c1-24-13-12-19-18-11-9-17(26-28(2,3)4)14-16(18)8-10-20(19)23(24)21(15-22(24)25)27-29(5,6)7/h9,11,14,19-21,23H,8,10,12-13,15H2,1-7H3/t19-,20-,21-,23-,24-/m1/s1
InChIKeyJOVDPPDNCYHFPZ-FKSMOVJBSA-N
XLogP6.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.74
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

trimethyl-[[(8R,9S,13S,14S,15R,17S)-13-methyl-3,15-bis(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 101281731
trimethyl-[[13-methyl-3,15,16-tris(trimethylsilyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]silane
CID 526037
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-3,12-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 634458
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
(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
(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
(8R,9S,13S,14S,15R)-15-(3-aminopropyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 67523059
[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-15-trimethylsilyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22296768
(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
(8R,9S,13S,14S)-3-methoxy-15-(3-methoxypropyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 71067280
13-methyl-3-trimethylsilyloxy-6,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-7,17-dione
CID 632074

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 22296876) is (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4ccc(O[Si](C)(C)C)cc4CC[C@H]3[C@@H]1[C@H](O[Si](C)(C)C)CC2=O.
What is the InChIKey of (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is JOVDPPDNCYHFPZ-FKSMOVJBSA-N. The full InChI is InChI=1S/C24H38O3Si2/c1-24-13-12-19-18-11-9-17(26-28(2,3)4)14-16(18)8-10-20(19)23(24)21(15-22(24)25)27-29(5,6)7/h9,11,14,19-21,23H,8,10,12-13,15H2,1-7H3/t19-,20-,21-,23-,24-/m1/s1.
What are the key properties of (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 430.74 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,15R)-13-methyl-3,15-bis(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22296876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).