(8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C32H48O2Si — CID 70144991

IUPAC(8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCc1ccc(C2C=C3CC(=O)CC[C@]3(C)[C@@H]3CC[C@]4(C)C(O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@H]23)cc1
InChIInChI=1S/C32H48O2Si/c1-21-9-11-22(12-10-21)25-20-23-19-24(33)15-17-31(23,5)27-16-18-32(6)26(29(25)27)13-14-28(32)34-35(7,8)30(2,3)4/h9-12,20,25-29H,13-19H2,1-8H3/t25?,26-,27+,28?,29-,31-,32-/m0/s1
InChIKeyAXSKPQRWJPSAQB-YCWQUUFASA-N
MW492.82 g/mol
LogP8.61
Rot. Bonds3

About (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70144991) has the molecular formula C32H48O2Si and a molecular weight of 492.82 g/mol. Its IUPAC name is (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70144991
Molecular FormulaC32H48O2Si
Molecular Weight492.82 g/mol
Exact Mass492.34
IUPAC Name(8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCc1ccc(C2C=C3CC(=O)CC[C@]3(C)[C@@H]3CC[C@]4(C)C(O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@H]23)cc1
InChIInChI=1S/C32H48O2Si/c1-21-9-11-22(12-10-21)25-20-23-19-24(33)15-17-31(23,5)27-16-18-32(6)26(29(25)27)13-14-28(32)34-35(7,8)30(2,3)4/h9-12,20,25-29H,13-19H2,1-8H3/t25?,26-,27+,28?,29-,31-,32-/m0/s1
InChIKeyAXSKPQRWJPSAQB-YCWQUUFASA-N
XLogP8.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.82
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 70144991) is (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is Cc1ccc(C2C=C3CC(=O)CC[C@]3(C)[C@@H]3CC[C@]4(C)C(O[Si](C)(C)C(C)(C)C)CC[C@H]4[C@H]23)cc1.
What is the InChIKey of (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is AXSKPQRWJPSAQB-YCWQUUFASA-N. The full InChI is InChI=1S/C32H48O2Si/c1-21-9-11-22(12-10-21)25-20-23-19-24(33)15-17-31(23,5)27-16-18-32(6)26(29(25)27)13-14-28(32)34-35(7,8)30(2,3)4/h9-12,20,25-29H,13-19H2,1-8H3/t25?,26-,27+,28?,29-,31-,32-/m0/s1.
What are the key properties of (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 492.82 g/mol, XLogP of 8.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10R,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-7-(4-methylphenyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70144991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).