(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C25H42O3Si — CID 10716931

IUPAC(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C25H42O3Si/c1-23(2,3)29(5,6)28-16-25-14-11-18(26)15-17(25)7-8-19-20-9-10-22(27)24(20,4)13-12-21(19)25/h15,19-22,27H,7-14,16H2,1-6H3/t19-,20-,21-,22-,24-,25+/m0/s1
InChIKeyROLUJNDMTYUZKH-SGEJCHJDSA-N
MW418.69 g/mol
LogP5.88
Rot. Bonds3

About (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10716931) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID10716931
Molecular FormulaC25H42O3Si
Molecular Weight418.69 g/mol
Exact Mass418.29
IUPAC Name(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C25H42O3Si/c1-23(2,3)29(5,6)28-16-25-14-11-18(26)15-17(25)7-8-19-20-9-10-22(27)24(20,4)13-12-21(19)25/h15,19-22,27H,7-14,16H2,1-6H3/t19-,20-,21-,22-,24-,25+/m0/s1
InChIKeyROLUJNDMTYUZKH-SGEJCHJDSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.69
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

2-[[(8R,9S,10S,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-10-yl]methoxy]acetic acid
CID 21125036
(8S,9S,10S,13S,14S)-10-(fluoromethyl)-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162697832
(8R,9R,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7985137
(8R,9S,10S,13S,14R,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162931702
(8S,9R,10R,13R,14R,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 638016
(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6013
(8R,9S,10S,13R,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 40785050
(9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 135012819
(17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 6432567
17-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 91718151
(10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methane
CID 143378704
[10-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 542246

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 10716931) is (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)[Si](C)(C)OC[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is ROLUJNDMTYUZKH-SGEJCHJDSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-23(2,3)29(5,6)28-16-25-14-11-18(26)15-17(25)7-8-19-20-9-10-22(27)24(20,4)13-12-21(19)25/h15,19-22,27H,7-14,16H2,1-6H3/t19-,20-,21-,22-,24-,25+/m0/s1.
What are the key properties of (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 418.69 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-17-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10716931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).