(8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

C28H33NO3 — CID 71524903

About (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one

(8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (PubChem CID 71524903) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 71524903
• Molecular Formula: C28H33NO3
• Molecular Weight: 431.58 g/mol
• Exact Mass: 431.25
• IUPAC Name: (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• SMILES: CCCO/N=C1\C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@@]2(C)C1=O
• InChI: InChI=1S/C28H33NO3/c1-3-15-32-29-26-17-25-24-11-9-20-16-21(31-18-19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-28(25,2)27(26)30/h4-8,10,12,16,23-25H,3,9,11,13-15,17-18H2,1-2H3/b29-26+/t23-,24-,25+,28-/m1/s1
• InChIKey: VCEXYGBGOQTATO-CMVGGTMRSA-N
• XLogP: 6.08
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one (CID 71524903) is (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is CCCO/N=C1\C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@@]2(C)C1=O.

What is the InChIKey of (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is VCEXYGBGOQTATO-CMVGGTMRSA-N. The full InChI is InChI=1S/C28H33NO3/c1-3-15-32-29-26-17-25-24-11-9-20-16-21(31-18-19-7-5-4-6-8-19)10-12-22(20)23(24)13-14-28(25,2)27(26)30/h4-8,10,12,16,23-25H,3,9,11,13-15,17-18H2,1-2H3/b29-26+/t23-,24-,25+,28-/m1/s1.

What are the key properties of (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one?

(8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 431.58 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13R,14S,16E)-13-methyl-3-phenylmethoxy-16-propoxyimino-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 71524903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).