(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

C29H36O — CID 53363546

About (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene

(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (PubChem CID 53363546) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
• PubChem CID: 53363546
• Molecular Formula: C29H36O
• Molecular Weight: 400.61 g/mol
• Exact Mass: 400.28
• IUPAC Name: (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
• SMILES: C/C=C1\CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)c(CC)cc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C29H36O/c1-4-21-17-26-22(18-28(21)30-19-20-9-7-6-8-10-20)11-13-25-24(26)15-16-29(3)23(5-2)12-14-27(25)29/h5-10,17-18,24-25,27H,4,11-16,19H2,1-3H3/b23-5+/t24-,25+,27-,29+/m0/s1
• InChIKey: BLDJWVXWNYFNLR-SAUNMVHNSA-N
• XLogP: 7.63
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.61
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The IUPAC name of (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene (CID 53363546) is (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene.

What is the SMILES notation for (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The canonical SMILES for (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is C/C=C1\CC[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)c(CC)cc4[C@H]3CC[C@]12C.

What is the InChIKey of (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

The InChIKey is BLDJWVXWNYFNLR-SAUNMVHNSA-N. The full InChI is InChI=1S/C29H36O/c1-4-21-17-26-22(18-28(21)30-19-20-9-7-6-8-10-20)11-13-25-24(26)15-16-29(3)23(5-2)12-14-27(25)29/h5-10,17-18,24-25,27H,4,11-16,19H2,1-3H3/b23-5+/t24-,25+,27-,29+/m0/s1.

What are the key properties of (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene?

(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene has a molecular weight of 400.61 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 53363546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).