(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol

C24H36O2Si — CID 10762626

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

(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 10762626) has the molecular formula C24H36O2Si and a molecular weight of 384.64 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 10762626
• Molecular Formula: C24H36O2Si
• Molecular Weight: 384.64 g/mol
• Exact Mass: 384.25
• IUPAC Name: (8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12
• InChI: InChI=1S/C24H36O2Si/c1-23(2,3)27(5,6)26-17-8-10-18-16(15-17)7-9-20-19(18)13-14-24(4)21(20)11-12-22(24)25/h8,10,12,15,19-21,25H,7,9,11,13-14H2,1-6H3/t19-,20-,21+,24+/m1/s1
• InChIKey: QTQMLLUJGVZNKZ-YOEKFXIASA-N
• XLogP: 6.98
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.64
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol (CID 10762626) is (8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for (8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12.

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

The InChIKey is QTQMLLUJGVZNKZ-YOEKFXIASA-N. The full InChI is InChI=1S/C24H36O2Si/c1-23(2,3)27(5,6)26-17-8-10-18-16(15-17)7-9-20-19(18)13-14-24(4)21(20)11-12-22(24)25/h8,10,12,15,19-21,25H,7,9,11,13-14H2,1-6H3/t19-,20-,21+,24+/m1/s1.

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

(8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 384.64 g/mol, XLogP of 6.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 10762626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).