(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

C27H46O2Si — CID 91151531

About (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one

(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (PubChem CID 91151531) has the molecular formula C27H46O2Si and a molecular weight of 430.75 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 91151531
• Molecular Formula: C27H46O2Si
• Molecular Weight: 430.75 g/mol
• Exact Mass: 430.33
• IUPAC Name: (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one
• SMILES: C=C[C@H]1C(=O)C[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H46O2Si/c1-7-9-16-30(5,6)29-20-12-14-26(3)19(17-20)10-11-21-23(26)13-15-27(4)22(8-2)25(28)18-24(21)27/h8,19-24H,2,7,9-18H2,1,3-6H3/t19?,20?,21-,22+,23+,24+,26+,27-/m1/s1
• InChIKey: HQCCFXNALNSMHC-QKAUYDQUSA-N
• XLogP: 7.40
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.75
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?

The IUPAC name of (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one (CID 91151531) is (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one.

What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?

The canonical SMILES for (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one is C=C[C@H]1C(=O)C[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is HQCCFXNALNSMHC-QKAUYDQUSA-N. The full InChI is InChI=1S/C27H46O2Si/c1-7-9-16-30(5,6)29-20-12-14-26(3)19(17-20)10-11-21-23(26)13-15-27(4)22(8-2)25(28)18-24(21)27/h8,19-24H,2,7,9-18H2,1,3-6H3/t19?,20?,21-,22+,23+,24+,26+,27-/m1/s1.

What are the key properties of (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one?

(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 430.75 g/mol, XLogP of 7.40, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 91151531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).