methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate

C30H34O4 — CID 66859249

About methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate

methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate (PubChem CID 66859249) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate
• PubChem CID: 66859249
• Molecular Formula: C30H34O4
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.25
• IUPAC Name: methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate
• SMILES: COC(=O)C=CCC1CC(=O)[C@@]2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C12
• InChI: InChI=1S/C30H34O4/c1-30-16-15-25-24-14-12-23(34-19-20-7-4-3-5-8-20)17-21(24)11-13-26(25)29(30)22(18-27(30)31)9-6-10-28(32)33-2/h3-8,10,12,14,17,22,25-26,29H,9,11,13,15-16,18-19H2,1-2H3/t22?,25?,26?,29?,30-/m1/s1
• InChIKey: FLTOULFIZINFPK-NSKKIWJKSA-N
• XLogP: 6.04
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.60
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate?

The IUPAC name of methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate (CID 66859249) is methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate.

What is the SMILES notation for methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate?

The canonical SMILES for methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate is COC(=O)C=CCC1CC(=O)[C@@]2(C)CCC3c4ccc(OCc5ccccc5)cc4CCC3C12.

What is the InChIKey of methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate?

The InChIKey is FLTOULFIZINFPK-NSKKIWJKSA-N. The full InChI is InChI=1S/C30H34O4/c1-30-16-15-25-24-14-12-23(34-19-20-7-4-3-5-8-20)17-21(24)11-13-26(25)29(30)22(18-27(30)31)9-6-10-28(32)33-2/h3-8,10,12,14,17,22,25-26,29H,9,11,13,15-16,18-19H2,1-2H3/t22?,25?,26?,29?,30-/m1/s1.

What are the key properties of methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate?

methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate has a molecular weight of 458.60 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(13S,15S)-13-methyl-17-oxo-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]but-2-enoate is sourced from PubChem (CID 66859249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).