ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate

C31H34O4 — CID 118312344

About ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate

ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate (PubChem CID 118312344) has the molecular formula C31H34O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate.

Molecular Properties

• Compound Name: ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate
• PubChem CID: 118312344
• Molecular Formula: C31H34O4
• Molecular Weight: 470.61 g/mol
• Exact Mass: 470.25
• IUPAC Name: ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate
• SMILES: CCOC(=O)/C=C/C#Cc1ccc([C@H]2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C32)cc1
• InChI: InChI=1S/C31H34O4/c1-3-35-29(34)7-5-4-6-20-8-10-21(11-9-20)26-19-31(2)27(16-17-28(31)33)25-14-12-22-18-23(32)13-15-24(22)30(25)26/h5,7-11,18,25-28,33H,3,12-17,19H2,1-2H3/b7-5+/t25?,26-,27?,28?,31?/m1/s1
• InChIKey: VBIDXSABTPSGIH-NCKBLWJQSA-N
• XLogP: 5.42
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate?

The IUPAC name of ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate (CID 118312344) is ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate.

What is the SMILES notation for ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate?

The canonical SMILES for ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate is CCOC(=O)/C=C/C#Cc1ccc([C@H]2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4=C32)cc1.

What is the InChIKey of ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate?

The InChIKey is VBIDXSABTPSGIH-NCKBLWJQSA-N. The full InChI is InChI=1S/C31H34O4/c1-3-35-29(34)7-5-4-6-20-8-10-21(11-9-20)26-19-31(2)27(16-17-28(31)33)25-14-12-22-18-23(32)13-15-24(22)30(25)26/h5,7-11,18,25-28,33H,3,12-17,19H2,1-2H3/b7-5+/t25?,26-,27?,28?,31?/m1/s1.

What are the key properties of ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate?

ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate has a molecular weight of 470.61 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-5-[4-[(11R)-17-hydroxy-13-methyl-3-oxo-2,6,7,8,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-11-yl]phenyl]pent-2-en-4-ynoate is sourced from PubChem (CID 118312344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).