ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

C29H38O4 — CID 59006261

About ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (PubChem CID 59006261) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• PubChem CID: 59006261
• Molecular Formula: C29H38O4
• Molecular Weight: 450.62 g/mol
• Exact Mass: 450.28
• IUPAC Name: ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
• SMILES: CCOC(=O)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C29H38O4/c1-4-32-27(31)25-13-12-23-22-11-10-20-18-21(33-26(30)19-8-6-5-7-9-19)14-16-28(20,2)24(22)15-17-29(23,25)3/h5-10,21-25H,4,11-18H2,1-3H3/t21-,22?,23?,24?,25+,28-,29-/m0/s1
• InChIKey: JXRLCPLWVXYLSM-NEJUIZGISA-N
• XLogP: 6.35
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.62
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The IUPAC name of ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate (CID 59006261) is ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate.

What is the SMILES notation for ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The canonical SMILES for ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is CCOC(=O)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

The InChIKey is JXRLCPLWVXYLSM-NEJUIZGISA-N. The full InChI is InChI=1S/C29H38O4/c1-4-32-27(31)25-13-12-23-22-11-10-20-18-21(33-26(30)19-8-6-5-7-9-19)14-16-28(20,2)24(22)15-17-29(23,25)3/h5-10,21-25H,4,11-18H2,1-3H3/t21-,22?,23?,24?,25+,28-,29-/m0/s1.

What are the key properties of ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate?

ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S,10R,13S,17S)-3-benzoyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate is sourced from PubChem (CID 59006261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).