(13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C37H50F2O3Si — CID 140743048

About (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 140743048) has the molecular formula C37H50F2O3Si and a molecular weight of 608.89 g/mol. Its IUPAC name is (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 140743048
• Molecular Formula: C37H50F2O3Si
• Molecular Weight: 608.89 g/mol
• Exact Mass: 608.35
• IUPAC Name: (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: COc1ccc(C2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C#C[Si](C(C)C)(C(C)C)C(C)C)C3CCC4=CC(=O)CCC4=C23)cc1
• InChI: InChI=1S/C37H50F2O3Si/c1-23(2)43(24(3)4,25(5)6)20-19-37(38,39)36(41)18-17-33-31-15-11-27-21-28(40)12-16-30(27)34(31)32(22-35(33,36)7)26-9-13-29(42-8)14-10-26/h9-10,13-14,21,23-25,31-33,41H,11-12,15-18,22H2,1-8H3/t31?,32?,33?,35-,36-/m0/s1
• InChIKey: XRVONUXYHHMAIH-XQECNWEVSA-N
• XLogP: 9.18
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.89
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 140743048) is (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is COc1ccc(C2C[C@@]3(C)C(CC[C@@]3(O)C(F)(F)C#C[Si](C(C)C)(C(C)C)C(C)C)C3CCC4=CC(=O)CCC4=C23)cc1.

What is the InChIKey of (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is XRVONUXYHHMAIH-XQECNWEVSA-N. The full InChI is InChI=1S/C37H50F2O3Si/c1-23(2)43(24(3)4,25(5)6)20-19-37(38,39)36(41)18-17-33-31-15-11-27-21-28(40)12-16-30(27)34(31)32(22-35(33,36)7)26-9-13-29(42-8)14-10-26/h9-10,13-14,21,23-25,31-33,41H,11-12,15-18,22H2,1-8H3/t31?,32?,33?,35-,36-/m0/s1.

What are the key properties of (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 608.89 g/mol, XLogP of 9.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17S)-17-[1,1-difluoro-3-tri(propan-2-yl)silylprop-2-ynyl]-17-hydroxy-11-(4-methoxyphenyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 140743048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).