(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H38OSi2 — CID 22809806

About (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 22809806) has the molecular formula C24H38OSi2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 22809806
• Molecular Formula: C24H38OSi2
• Molecular Weight: 398.74 g/mol
• Exact Mass: 398.25
• IUPAC Name: (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C[C@]12CC[C@@H]3c4cc([Si](C)(C)C)c([Si](C)(C)C)cc4CC[C@H]3[C@@H]1CCC2=O
• InChI: InChI=1S/C24H38OSi2/c1-24-13-12-17-18(20(24)10-11-23(24)25)9-8-16-14-21(26(2,3)4)22(15-19(16)17)27(5,6)7/h14-15,17-18,20H,8-13H2,1-7H3/t17-,18+,20-,24-/m0/s1
• InChIKey: IBBSUXIGGVITOP-KBVWPGPTSA-N
• XLogP: 5.20
• TPSA: 17.07 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 22809806) is (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C[C@]12CC[C@@H]3c4cc([Si](C)(C)C)c([Si](C)(C)C)cc4CC[C@H]3[C@@H]1CCC2=O.

What is the InChIKey of (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is IBBSUXIGGVITOP-KBVWPGPTSA-N. The full InChI is InChI=1S/C24H38OSi2/c1-24-13-12-17-18(20(24)10-11-23(24)25)9-8-16-14-21(26(2,3)4)22(15-19(16)17)27(5,6)7/h14-15,17-18,20H,8-13H2,1-7H3/t17-,18+,20-,24-/m0/s1.

What are the key properties of (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 398.74 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-13-methyl-2,3-bis(trimethylsilyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 22809806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).