(8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C29H34O2 — CID 129307101

About (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129307101) has the molecular formula C29H34O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129307101
• Molecular Formula: C29H34O2
• Molecular Weight: 414.59 g/mol
• Exact Mass: 414.26
• IUPAC Name: (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#C[C@]1(O)[C@H](CC)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccccc3)C[C@@]21C
• InChI: InChI=1S/C29H34O2/c1-4-15-29(31)21(5-2)17-26-24-13-11-20-16-22(30)12-14-23(20)27(24)25(18-28(26,29)3)19-9-7-6-8-10-19/h6-10,16,21,24-26,31H,5,11-14,17-18H2,1-3H3/t21-,24+,25-,26+,28+,29+/m1/s1
• InChIKey: KGCYNXJTGQUVIL-OMHMTUNVSA-N
• XLogP: 5.98
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.59
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129307101) is (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-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,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)[C@H](CC)C[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccccc3)C[C@@]21C.

What is the InChIKey of (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is KGCYNXJTGQUVIL-OMHMTUNVSA-N. The full InChI is InChI=1S/C29H34O2/c1-4-15-29(31)21(5-2)17-26-24-13-11-20-16-22(30)12-14-23(20)27(24)25(18-28(26,29)3)19-9-7-6-8-10-19/h6-10,16,21,24-26,31H,5,11-14,17-18H2,1-3H3/t21-,24+,25-,26+,28+,29+/m1/s1.

What are the key properties of (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 414.59 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,16R,17S)-16-ethyl-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129307101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).