1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C27H46O3Si — CID 10718259

IUPAC1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1=C[C@@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O3Si/c1-17(28)22-16-23(29)24-20-10-9-18-15-19(30-31(7,8)25(2,3)4)11-13-26(18,5)21(20)12-14-27(22,24)6/h16,18-21,23-24,29H,9-15H2,1-8H3/t18-,19-,20+,21-,23+,24+,26-,27+/m0/s1
InChIKeyPCLXNAFNRQQSAN-KKJZRXOESA-N
MW446.75 g/mol
LogP6.52
Rot. Bonds3

About 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 10718259) has the molecular formula C27H46O3Si and a molecular weight of 446.75 g/mol. Its IUPAC name is 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID10718259
Molecular FormulaC27H46O3Si
Molecular Weight446.75 g/mol
Exact Mass446.32
IUPAC Name1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)C1=C[C@@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H46O3Si/c1-17(28)22-16-23(29)24-20-10-9-18-15-19(30-31(7,8)25(2,3)4)11-13-26(18,5)21(20)12-14-27(22,24)6/h16,18-21,23-24,29H,9-15H2,1-8H3/t18-,19-,20+,21-,23+,24+,26-,27+/m0/s1
InChIKeyPCLXNAFNRQQSAN-KKJZRXOESA-N
XLogP6.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.75
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 10718259) is 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)C1=C[C@@H](O)[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is PCLXNAFNRQQSAN-KKJZRXOESA-N. The full InChI is InChI=1S/C27H46O3Si/c1-17(28)22-16-23(29)24-20-10-9-18-15-19(30-31(7,8)25(2,3)4)11-13-26(18,5)21(20)12-14-27(22,24)6/h16,18-21,23-24,29H,9-15H2,1-8H3/t18-,19-,20+,21-,23+,24+,26-,27+/m0/s1.
What are the key properties of 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 446.75 g/mol, XLogP of 6.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S,8R,9S,10S,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 10718259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).