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

C39H54O2Si — CID 172546146

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

(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 172546146) has the molecular formula C39H54O2Si and a molecular weight of 582.95 g/mol. Its IUPAC name is (8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 172546146
• Molecular Formula: C39H54O2Si
• Molecular Weight: 582.95 g/mol
• Exact Mass: 582.39
• IUPAC Name: (8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)[Si](C#CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C)(C(C)C)C(C)C
• InChI: InChI=1S/C39H54O2Si/c1-25(2)42(26(3)4,27(5)6)22-8-20-39(41)21-19-36-34-17-15-31-23-32(40)16-18-33(31)37(34)35(24-38(36,39)7)30-13-11-29(12-14-30)28-9-10-28/h11-14,23,25-28,34-36,41H,9-10,15-21,24H2,1-7H3/t34-,35+,36-,38-,39-/m0/s1
• InChIKey: CJKKNZLYJNDGPL-LGTDJHALSA-N
• XLogP: 9.81
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.95
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 172546146) is (8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

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

The canonical SMILES for (8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC(C)[Si](C#CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C4CC4)cc3)C[C@@]21C)(C(C)C)C(C)C.

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

The InChIKey is CJKKNZLYJNDGPL-LGTDJHALSA-N. The full InChI is InChI=1S/C39H54O2Si/c1-25(2)42(26(3)4,27(5)6)22-8-20-39(41)21-19-36-34-17-15-31-23-32(40)16-18-33(31)37(34)35(24-38(36,39)7)30-13-11-29(12-14-30)28-9-10-28/h11-14,23,25-28,34-36,41H,9-10,15-21,24H2,1-7H3/t34-,35+,36-,38-,39-/m0/s1.

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

(8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 582.95 g/mol, XLogP of 9.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17R)-11-(4-cyclopropylphenyl)-17-hydroxy-13-methyl-17-[3-tri(propan-2-yl)silylprop-2-ynyl]-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 172546146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).