(9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

C30H38O3Si — CID 123166384

IUPAC(9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C)(C)c1ccccc1
InChIInChI=1S/C30H38O3Si/c1-20-17-25-24-12-11-21-18-22(31)13-14-28(21,2)27(24)26(32)19-29(25,3)30(20,33)15-16-34(4,5)23-9-7-6-8-10-23/h6-10,18,24-27,32-33H,1,11-14,17,19H2,2-5H3/t24?,25-,26-,27+,28-,29-,30-/m0/s1
InChIKeyJXWJKPSAMBIEEW-HALVSGLWSA-N
MW474.72 g/mol
LogP4.54
Rot. Bonds1

About (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

(9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 123166384) has the molecular formula C30H38O3Si and a molecular weight of 474.72 g/mol. Its IUPAC name is (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID123166384
Molecular FormulaC30H38O3Si
Molecular Weight474.72 g/mol
Exact Mass474.26
IUPAC Name(9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
SMILESC=C1C[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C)(C)c1ccccc1
InChIInChI=1S/C30H38O3Si/c1-20-17-25-24-12-11-21-18-22(31)13-14-28(21,2)27(24)26(32)19-29(25,3)30(20,33)15-16-34(4,5)23-9-7-6-8-10-23/h6-10,18,24-27,32-33H,1,11-14,17,19H2,2-5H3/t24?,25-,26-,27+,28-,29-,30-/m0/s1
InChIKeyJXWJKPSAMBIEEW-HALVSGLWSA-N
XLogP4.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.72
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8S,9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-(2-trimethylsilylethynyl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 71616944
(9S,10R,11S,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-16-methylidene-17-[2-tri(propan-2-yl)silylethynyl]-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 123612140
(8S,9S,10S,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891534
(8R,9S,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11891537
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 22793160
(8R,9R,10S,11S,13R,14R,17S)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162804837
(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carbonitrile
CID 162876529
(8R,9R,10R,11R,13R,14R,17R)-11,17-dihydroxy-10,13-dimethyl-17-prop-1-en-2-yl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124916747
(11S,17R)-N-benzyl-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxamide
CID 58363235
(8S,9S,10R,11S,13R,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 154194507
(8R,9R,10R,11R,13R,14R,17S)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124918404
(10R,13S,17R)-17-acetyl-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 42620534

Frequently Asked Questions

What is the IUPAC name of (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one (CID 123166384) is (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is C=C1C[C@H]2C3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C#C[Si](C)(C)c1ccccc1.
What is the InChIKey of (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is JXWJKPSAMBIEEW-HALVSGLWSA-N. The full InChI is InChI=1S/C30H38O3Si/c1-20-17-25-24-12-11-21-18-22(31)13-14-28(21,2)27(24)26(32)19-29(25,3)30(20,33)15-16-34(4,5)23-9-7-6-8-10-23/h6-10,18,24-27,32-33H,1,11-14,17,19H2,2-5H3/t24?,25-,26-,27+,28-,29-,30-/m0/s1.
What are the key properties of (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one?
(9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 474.72 g/mol, XLogP of 4.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,11S,13S,14S,17S)-17-[2-[dimethyl(phenyl)silyl]ethynyl]-11,17-dihydroxy-10,13-dimethyl-16-methylidene-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 123166384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).