(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one

C32H56O2Si — CID 123336247

About (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one

(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one (PubChem CID 123336247) has the molecular formula C32H56O2Si and a molecular weight of 500.88 g/mol. Its IUPAC name is (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one.

Molecular Properties

• Compound Name: (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one
• PubChem CID: 123336247
• Molecular Formula: C32H56O2Si
• Molecular Weight: 500.88 g/mol
• Exact Mass: 500.40
• IUPAC Name: (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one
• SMILES: CC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC([Si](C)(C)C(C)(C)C)CC(O)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C32H56O2Si/c1-21(11-10-12-22(2)33)26-15-16-27-25-14-13-23-19-24(35(8,9)30(3,4)5)20-29(34)32(23,7)28(25)17-18-31(26,27)6/h13,21,24-29,34H,10-12,14-20H2,1-9H3/t21-,24?,25+,26-,27+,28+,29?,31-,32+/m1/s1
• InChIKey: YOYZPWYCFBHYIA-ZQZFZBGUSA-N
• XLogP: 8.81
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.88
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
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 (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one?

The IUPAC name of (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one (CID 123336247) is (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one.

What is the SMILES notation for (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one?

The canonical SMILES for (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one is CC(=O)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC([Si](C)(C)C(C)(C)C)CC(O)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one?

The InChIKey is YOYZPWYCFBHYIA-ZQZFZBGUSA-N. The full InChI is InChI=1S/C32H56O2Si/c1-21(11-10-12-22(2)33)26-15-16-27-25-14-13-23-19-24(35(8,9)30(3,4)5)20-29(34)32(23,7)28(25)17-18-31(26,27)6/h13,21,24-29,34H,10-12,14-20H2,1-9H3/t21-,24?,25+,26-,27+,28+,29?,31-,32+/m1/s1.

What are the key properties of (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one?

(6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one has a molecular weight of 500.88 g/mol, XLogP of 8.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(8S,9S,10R,13R,14S,17R)-3-[tert-butyl(dimethyl)silyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-2-one is sourced from PubChem (CID 123336247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).