[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone

C34H44O2 — CID 170199612

About [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone

[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone (PubChem CID 170199612) has the molecular formula C34H44O2 and a molecular weight of 484.72 g/mol. Its IUPAC name is [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone.

Molecular Properties

• Compound Name: [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone
• PubChem CID: 170199612
• Molecular Formula: C34H44O2
• Molecular Weight: 484.72 g/mol
• Exact Mass: 484.33
• IUPAC Name: [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone
• SMILES: C#C/C=C\C(=C/C)c1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
• InChI: InChI=1S/C34H44O2/c1-6-8-9-23(7-2)24-10-12-25(13-11-24)31(35)30-17-16-28-27-15-14-26-22-32(3,36)20-21-33(26,4)29(27)18-19-34(28,30)5/h1,7-13,26-30,36H,14-22H2,2-5H3/b9-8-,23-7+/t26-,27+,28+,29+,30-,32-,33+,34+/m1/s1
• InChIKey: CNBKSCPBXYVLLD-GOUBPSFJSA-N
• XLogP: 7.87
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.72
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone?

The IUPAC name of [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone (CID 170199612) is [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone.

What is the SMILES notation for [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone?

The canonical SMILES for [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone is C#C/C=C\C(=C/C)c1ccc(C(=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@](C)(O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.

What is the InChIKey of [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone?

The InChIKey is CNBKSCPBXYVLLD-GOUBPSFJSA-N. The full InChI is InChI=1S/C34H44O2/c1-6-8-9-23(7-2)24-10-12-25(13-11-24)31(35)30-17-16-28-27-15-14-26-22-32(3,36)20-21-33(26,4)29(27)18-19-34(28,30)5/h1,7-13,26-30,36H,14-22H2,2-5H3/b9-8-,23-7+/t26-,27+,28+,29+,30-,32-,33+,34+/m1/s1.

What are the key properties of [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone?

[4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone has a molecular weight of 484.72 g/mol, XLogP of 7.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2E,4Z)-hepta-2,4-dien-6-yn-3-yl]phenyl]-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]methanone is sourced from PubChem (CID 170199612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).