(7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol

C26H42O3Si — CID 11475940

About (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol

(7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol (PubChem CID 11475940) has the molecular formula C26H42O3Si and a molecular weight of 430.71 g/mol. Its IUPAC name is (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 11475940
• Molecular Formula: C26H42O3Si
• Molecular Weight: 430.71 g/mol
• Exact Mass: 430.29
• IUPAC Name: (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol
• SMILES: COc1ccc2c(c1)C[C@](C)(O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12
• InChI: InChI=1S/C26H42O3Si/c1-24(2,3)30(7,8)29-22-12-11-21-23-20(13-14-25(21,22)4)19-10-9-18(28-6)15-17(19)16-26(23,5)27/h9-10,15,20-23,27H,11-14,16H2,1-8H3/t20-,21+,22+,23-,25+,26+/m1/s1
• InChIKey: SJWUWVSIKUCXOV-AHXXJLMOSA-N
• XLogP: 6.30
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.71
LogP ≤ 5	6.30
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 (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol?

The IUPAC name of (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol (CID 11475940) is (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol.

What is the SMILES notation for (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol?

The canonical SMILES for (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol is COc1ccc2c(c1)C[C@](C)(O)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@@H]12.

What is the InChIKey of (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol?

The InChIKey is SJWUWVSIKUCXOV-AHXXJLMOSA-N. The full InChI is InChI=1S/C26H42O3Si/c1-24(2,3)30(7,8)29-22-12-11-21-23-20(13-14-25(21,22)4)19-10-9-18(28-6)15-17(19)16-26(23,5)27/h9-10,15,20-23,27H,11-14,16H2,1-8H3/t20-,21+,22+,23-,25+,26+/m1/s1.

What are the key properties of (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol?

(7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 430.71 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7S,8R,9S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-7,13-dimethyl-8,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 11475940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).