(9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C25H40O3Si — CID 150471804

About (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 150471804) has the molecular formula C25H40O3Si and a molecular weight of 416.68 g/mol. Its IUPAC name is (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 150471804
• Molecular Formula: C25H40O3Si
• Molecular Weight: 416.68 g/mol
• Exact Mass: 416.27
• IUPAC Name: (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC(C)(C)[Si](C)(C)OC[C@]12CC[C@H]3C(=CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](O)C2=O
• InChI: InChI=1S/C25H40O3Si/c1-23(2,3)29(5,6)28-16-25-14-12-19-18(20(25)15-21(26)22(25)27)11-10-17-9-7-8-13-24(17,19)4/h10-11,19-21,26H,7-9,12-16H2,1-6H3/t19-,20-,21+,24-,25+/m0/s1
• InChIKey: HRYJZLGYQSIVGA-NEWSNEBISA-N
• XLogP: 5.80
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 150471804) is (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CC(C)(C)[Si](C)(C)OC[C@]12CC[C@H]3C(=CC=C4CCCC[C@@]43C)[C@@H]1C[C@@H](O)C2=O.

What is the InChIKey of (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is HRYJZLGYQSIVGA-NEWSNEBISA-N. The full InChI is InChI=1S/C25H40O3Si/c1-23(2,3)29(5,6)28-16-25-14-12-19-18(20(25)15-21(26)22(25)27)11-10-17-9-7-8-13-24(17,19)4/h10-11,19-21,26H,7-9,12-16H2,1-6H3/t19-,20-,21+,24-,25+/m0/s1.

What are the key properties of (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

(9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 416.68 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R,13S,14S,16R)-13-[[tert-butyl(dimethyl)silyl]oxymethyl]-16-hydroxy-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 150471804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).