(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol

C30H54O2Si — CID 18649649

IUPAC(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol
SMILESCC(C)C(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H54O2Si/c1-19(2)28(31)21(5)25-12-13-26-24-11-10-22-18-23(32-33(8,9)20(3)4)14-16-29(22,6)27(24)15-17-30(25,26)7/h10,19-21,23-28,31H,11-18H2,1-9H3/t21-,23-,24-,25+,26-,27-,28?,29-,30+/m0/s1
InChIKeyZWKAFYJGBQEZRY-QUSXOQGSSA-N
MW474.85 g/mol
LogP8.22
Rot. Bonds6

About (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol

(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol (PubChem CID 18649649) has the molecular formula C30H54O2Si and a molecular weight of 474.85 g/mol. Its IUPAC name is (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol.

Molecular Properties

Compound Name(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol
PubChem CID18649649
Molecular FormulaC30H54O2Si
Molecular Weight474.85 g/mol
Exact Mass474.39
IUPAC Name(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol
SMILESCC(C)C(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H54O2Si/c1-19(2)28(31)21(5)25-12-13-26-24-11-10-22-18-23(32-33(8,9)20(3)4)14-16-29(22,6)27(24)15-17-30(25,26)7/h10,19-21,23-28,31H,11-18H2,1-9H3/t21-,23-,24-,25+,26-,27-,28?,29-,30+/m0/s1
InChIKeyZWKAFYJGBQEZRY-QUSXOQGSSA-N
XLogP8.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.85
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol?
The IUPAC name of (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol (CID 18649649) is (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol.
What is the SMILES notation for (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol?
The canonical SMILES for (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol is CC(C)C(O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol?
The InChIKey is ZWKAFYJGBQEZRY-QUSXOQGSSA-N. The full InChI is InChI=1S/C30H54O2Si/c1-19(2)28(31)21(5)25-12-13-26-24-11-10-22-18-23(32-33(8,9)20(3)4)14-16-29(22,6)27(24)15-17-30(25,26)7/h10,19-21,23-28,31H,11-18H2,1-9H3/t21-,23-,24-,25+,26-,27-,28?,29-,30+/m0/s1.
What are the key properties of (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol?
(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol has a molecular weight of 474.85 g/mol, XLogP of 8.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[dimethyl(propan-2-yl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-methylpentan-3-ol is sourced from PubChem (CID 18649649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).