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

C30H54O2Si — CID 154721325

IUPAC(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCO)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H54O2Si/c1-7-33(8-2,9-3)32-24-16-18-29(5)23(21-24)12-13-25-27-15-14-26(22(4)11-10-20-31)30(27,6)19-17-28(25)29/h12,22,24-28,31H,7-11,13-21H2,1-6H3/t22-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKeyIJMCARMIDZPYJO-OCBUSCMESA-N
MW474.85 g/mol
LogP8.36
Rot. Bonds9

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

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol (PubChem CID 154721325) has the molecular formula C30H54O2Si and a molecular weight of 474.85 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol.

Molecular Properties

Compound Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
PubChem CID154721325
Molecular FormulaC30H54O2Si
Molecular Weight474.85 g/mol
Exact Mass474.39
IUPAC Name(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
SMILESCC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCO)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H54O2Si/c1-7-33(8-2,9-3)32-24-16-18-29(5)23(21-24)12-13-25-27-15-14-26(22(4)11-10-20-31)30(27,6)19-17-28(25)29/h12,22,24-28,31H,7-11,13-21H2,1-6H3/t22-,24+,25+,26-,27+,28+,29+,30-/m1/s1
InChIKeyIJMCARMIDZPYJO-OCBUSCMESA-N
XLogP8.36
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.85
LogP ≤ 58.36
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 (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?
The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol (CID 154721325) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol.
What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?
The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol is CC[Si](CC)(CC)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCO)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?
The InChIKey is IJMCARMIDZPYJO-OCBUSCMESA-N. The full InChI is InChI=1S/C30H54O2Si/c1-7-33(8-2,9-3)32-24-16-18-29(5)23(21-24)12-13-25-27-15-14-26(22(4)11-10-20-31)30(27,6)19-17-28(25)29/h12,22,24-28,31H,7-11,13-21H2,1-6H3/t22-,24+,25+,26-,27+,28+,29+,30-/m1/s1.
What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol?
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol has a molecular weight of 474.85 g/mol, XLogP of 8.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-triethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol is sourced from PubChem (CID 154721325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).