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

C25H42O3Si — CID 90025916

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

(3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (PubChem CID 90025916) has the molecular formula C25H42O3Si and a molecular weight of 418.69 g/mol. Its IUPAC name is (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 90025916
• Molecular Formula: C25H42O3Si
• Molecular Weight: 418.69 g/mol
• Exact Mass: 418.29
• IUPAC Name: (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
• SMILES: CC(C)(C)[Si](C)(C)O[C@]1(O)CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
• InChI: InChI=1S/C25H42O3Si/c1-22(2,3)29(6,7)28-25(27)15-14-23(4)17(16-25)8-9-18-19-10-11-21(26)24(19,5)13-12-20(18)23/h8,18-20,27H,9-16H2,1-7H3/t18-,19-,20-,23-,24-,25+/m0/s1
• InChIKey: BVRSWZUNYNGKNR-GWSRRZGTSA-N
• XLogP: 6.23
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.69
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one (CID 90025916) is (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is CC(C)(C)[Si](C)(C)O[C@]1(O)CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1.

What is the InChIKey of (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

The InChIKey is BVRSWZUNYNGKNR-GWSRRZGTSA-N. The full InChI is InChI=1S/C25H42O3Si/c1-22(2,3)29(6,7)28-25(27)15-14-23(4)17(16-25)8-9-18-19-10-11-21(26)24(19,5)13-12-20(18)23/h8,18-20,27H,9-16H2,1-7H3/t18-,19-,20-,23-,24-,25+/m0/s1.

What are the key properties of (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one?

(3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one has a molecular weight of 418.69 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 90025916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).