ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

C26H38O3 — CID 91508744

About ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate

ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate (PubChem CID 91508744) has the molecular formula C26H38O3 and a molecular weight of 398.59 g/mol. Its IUPAC name is ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
• PubChem CID: 91508744
• Molecular Formula: C26H38O3
• Molecular Weight: 398.59 g/mol
• Exact Mass: 398.28
• IUPAC Name: ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
• SMILES: CCOC(=O)C=C[C@@H](C)[C@H]1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C26H38O3/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h6-7,11,17,20-23H,5,8-10,12-16H2,1-4H3/t17-,20?,21-,22?,23?,25+,26-/m1/s1
• InChIKey: MKVHGAHHYMLZNJ-SARUPGJCSA-N
• XLogP: 5.89
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?

The IUPAC name of ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate (CID 91508744) is ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate.

What is the SMILES notation for ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?

The canonical SMILES for ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate is CCOC(=O)C=C[C@@H](C)[C@H]1CCC2C3CC=C4CC(=O)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?

The InChIKey is MKVHGAHHYMLZNJ-SARUPGJCSA-N. The full InChI is InChI=1S/C26H38O3/c1-5-29-24(28)11-6-17(2)21-9-10-22-20-8-7-18-16-19(27)12-14-25(18,3)23(20)13-15-26(21,22)4/h6-7,11,17,20-23H,5,8-10,12-16H2,1-4H3/t17-,20?,21-,22?,23?,25+,26-/m1/s1.

What are the key properties of ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate?

ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate has a molecular weight of 398.59 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate is sourced from PubChem (CID 91508744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).