(8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C34H44O2 — CID 129304681

About (8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129304681) has the molecular formula C34H44O2 and a molecular weight of 484.72 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129304681
• Molecular Formula: C34H44O2
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.33
• IUPAC Name: (8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C34H44O2/c1-31(2,3)18-19-34(36)17-16-29-27-14-10-23-20-25(35)13-15-26(23)30(27)28(21-33(29,34)7)22-8-11-24(12-9-22)32(4,5)6/h8-9,11-12,20,27-29,36H,10,13-17,21H2,1-7H3/t27-,28+,29-,33-,34+/m0/s1
• InChIKey: RVGSLSJAEVNSEX-WMQBTLKUSA-N
• XLogP: 7.66
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	7.66
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,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129304681) is (8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-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,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

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

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

The InChIKey is RVGSLSJAEVNSEX-WMQBTLKUSA-N. The full InChI is InChI=1S/C34H44O2/c1-31(2,3)18-19-34(36)17-16-29-27-14-10-23-20-25(35)13-15-26(23)30(27)28(21-33(29,34)7)22-8-11-24(12-9-22)32(4,5)6/h8-9,11-12,20,27-29,36H,10,13-17,21H2,1-7H3/t27-,28+,29-,33-,34+/m0/s1.

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

(8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 484.72 g/mol, XLogP of 7.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-11-(4-tert-butylphenyl)-17-(3,3-dimethylbut-1-ynyl)-17-hydroxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129304681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).