(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C27H46O2Si — CID 91697375

About (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 91697375) has the molecular formula C27H46O2Si and a molecular weight of 430.75 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 91697375
• Molecular Formula: C27H46O2Si
• Molecular Weight: 430.75 g/mol
• Exact Mass: 430.33
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H46O2Si/c1-18(29-30(7,8)25(2,3)4)22-11-12-23-21-10-9-19-17-20(28)13-15-26(19,5)24(21)14-16-27(22,23)6/h17-18,21-24H,9-16H2,1-8H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1
• InChIKey: MAZDVFBKVWLQNE-REEZCCHISA-N
• XLogP: 7.54
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.75
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
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 (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 91697375) is (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is MAZDVFBKVWLQNE-REEZCCHISA-N. The full InChI is InChI=1S/C27H46O2Si/c1-18(29-30(7,8)25(2,3)4)22-11-12-23-21-10-9-19-17-20(28)13-15-26(19,5)24(21)14-16-27(22,23)6/h17-18,21-24H,9-16H2,1-8H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1.

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

(8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 430.75 g/mol, XLogP of 7.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,13S,14S,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91697375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).