(8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C30H34O2 — CID 87668825

About (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 87668825) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 87668825
• Molecular Formula: C30H34O2
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.26
• IUPAC Name: (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: C#CCCCC1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12
• InChI: InChI=1S/C30H34O2/c1-3-4-6-11-23-19-28(31)30(2)17-16-26-25-15-13-24(32-20-21-9-7-5-8-10-21)18-22(25)12-14-27(26)29(23)30/h1,5,7-10,13,15,18,23,26-27,29H,4,6,11-12,14,16-17,19-20H2,2H3/t23?,26-,27-,29+,30-/m1/s1
• InChIKey: NWMWTTGIIUTWBT-JEKYXUDUSA-N
• XLogP: 6.72
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 87668825) is (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is C#CCCCC1CC(=O)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12.

What is the InChIKey of (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is NWMWTTGIIUTWBT-JEKYXUDUSA-N. The full InChI is InChI=1S/C30H34O2/c1-3-4-6-11-23-19-28(31)30(2)17-16-26-25-15-13-24(32-20-21-9-7-5-8-10-21)18-22(25)12-14-27(26)29(23)30/h1,5,7-10,13,15,18,23,26-27,29H,4,6,11-12,14,16-17,19-20H2,2H3/t23?,26-,27-,29+,30-/m1/s1.

What are the key properties of (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 426.60 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-13-methyl-15-pent-4-ynyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 87668825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).