(8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

C26H42OSi — CID 14541046

IUPAC(8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[Si](CC)(CC)CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C26H42OSi/c1-5-28(6-2,7-3)17-15-20-9-13-25-24-11-8-19-18-21(27)10-12-22(19)23(24)14-16-26(20,25)4/h10,12,18,20,23-25,27H,5-9,11,13-17H2,1-4H3/t20-,23-,24-,25+,26-/m1/s1
InChIKeyJULBEXDPARGASB-QAICKBLRSA-N
MW398.71 g/mol
LogP7.76
Rot. Bonds6

About (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol

(8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 14541046) has the molecular formula C26H42OSi and a molecular weight of 398.71 g/mol. Its IUPAC name is (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
PubChem CID14541046
Molecular FormulaC26H42OSi
Molecular Weight398.71 g/mol
Exact Mass398.30
IUPAC Name(8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
SMILESCC[Si](CC)(CC)CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIInChI=1S/C26H42OSi/c1-5-28(6-2,7-3)17-15-20-9-13-25-24-11-8-19-18-21(27)10-12-22(19)23(24)14-16-26(20,25)4/h10,12,18,20,23-25,27H,5-9,11,13-17H2,1-4H3/t20-,23-,24-,25+,26-/m1/s1
InChIKeyJULBEXDPARGASB-QAICKBLRSA-N
XLogP7.76
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.71
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol (CID 14541046) is (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is CC[Si](CC)(CC)CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C.
What is the InChIKey of (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is JULBEXDPARGASB-QAICKBLRSA-N. The full InChI is InChI=1S/C26H42OSi/c1-5-28(6-2,7-3)17-15-20-9-13-25-24-11-8-19-18-21(27)10-12-22(19)23(24)14-16-26(20,25)4/h10,12,18,20,23-25,27H,5-9,11,13-17H2,1-4H3/t20-,23-,24-,25+,26-/m1/s1.
What are the key properties of (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol?
(8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 398.71 g/mol, XLogP of 7.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,13R,14S,17R)-13-methyl-17-(2-triethylsilylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 14541046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).