(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

C35H64O4Si — CID 10438127

About (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol

(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (PubChem CID 10438127) has the molecular formula C35H64O4Si and a molecular weight of 576.98 g/mol. Its IUPAC name is (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

Molecular Properties

• Compound Name: (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• PubChem CID: 10438127
• Molecular Formula: C35H64O4Si
• Molecular Weight: 576.98 g/mol
• Exact Mass: 576.46
• IUPAC Name: (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
• SMILES: C[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C35H64O4Si/c1-24(12-11-21-38-40(7,8)33(2,3)4)27-14-15-28-32-29(17-19-35(27,28)6)34(5)18-16-26(22-25(34)23-30(32)36)39-31-13-9-10-20-37-31/h24-32,36H,9-23H2,1-8H3/t24-,25-,26+,27-,28+,29+,30+,31?,32+,34+,35-/m1/s1
• InChIKey: WXAUAXUIJYSCPW-ZOSIAENQSA-N
• XLogP: 8.97
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.98
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The IUPAC name of (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol (CID 10438127) is (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol.

What is the SMILES notation for (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The canonical SMILES for (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is C[C@H](CCCO[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@H]4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

The InChIKey is WXAUAXUIJYSCPW-ZOSIAENQSA-N. The full InChI is InChI=1S/C35H64O4Si/c1-24(12-11-21-38-40(7,8)33(2,3)4)27-14-15-28-32-29(17-19-35(27,28)6)34(5)18-16-26(22-25(34)23-30(32)36)39-31-13-9-10-20-37-31/h24-32,36H,9-23H2,1-8H3/t24-,25-,26+,27-,28+,29+,30+,31?,32+,34+,35-/m1/s1.

What are the key properties of (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol?

(3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol has a molecular weight of 576.98 g/mol, XLogP of 8.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,7S,8R,9S,10S,13R,14S,17R)-17-[(2R)-5-[tert-butyl(dimethyl)silyl]oxypentan-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol is sourced from PubChem (CID 10438127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).