1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone

C32H54O3Si2 — CID 10030264

About 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone

1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone (PubChem CID 10030264) has the molecular formula C32H54O3Si2 and a molecular weight of 542.95 g/mol. Its IUPAC name is 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
• PubChem CID: 10030264
• Molecular Formula: C32H54O3Si2
• Molecular Weight: 542.95 g/mol
• Exact Mass: 542.36
• IUPAC Name: 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone
• SMILES: CC(=O)c1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C32H54O3Si2/c1-21(33)25-20-26-22(19-28(25)34-36(9,10)30(2,3)4)13-14-24-23(26)17-18-32(8)27(24)15-16-29(32)35-37(11,12)31(5,6)7/h19-20,23-24,27,29H,13-18H2,1-12H3/t23?,24?,27?,29-,32-/m0/s1
• InChIKey: HKCXODMENXNAPN-AZUDAIFISA-N
• XLogP: 9.52
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.95
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
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 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone?

The IUPAC name of 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone (CID 10030264) is 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone.

What is the SMILES notation for 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone?

The canonical SMILES for 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone is CC(=O)c1cc2c(cc1O[Si](C)(C)C(C)(C)C)CCC1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone?

The InChIKey is HKCXODMENXNAPN-AZUDAIFISA-N. The full InChI is InChI=1S/C32H54O3Si2/c1-21(33)25-20-26-22(19-28(25)34-36(9,10)30(2,3)4)13-14-24-23(26)17-18-32(8)27(24)15-16-29(32)35-37(11,12)31(5,6)7/h19-20,23-24,27,29H,13-18H2,1-12H3/t23?,24?,27?,29-,32-/m0/s1.

What are the key properties of 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone?

1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone has a molecular weight of 542.95 g/mol, XLogP of 9.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(13S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]ethanone is sourced from PubChem (CID 10030264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).