ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C26H40O4 — CID 155328053

About ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 155328053) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 155328053
• Molecular Formula: C26H40O4
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.29
• IUPAC Name: ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CCOC(=O)CC[C@@H](C)C1CCC2[C@@H]3CCC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C
• InChI: InChI=1S/C26H40O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-17,19-22H,5-15H2,1-4H3/t16-,17?,19+,20?,21?,22?,25+,26-/m1/s1
• InChIKey: UGEAMOHBLDLGCV-TZUPYXEISA-N
• XLogP: 5.37
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 155328053) is ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is CCOC(=O)CC[C@@H](C)C1CCC2[C@@H]3CCC4CC(=O)CC[C@]4(C)C3CC(=O)[C@@]21C.

What is the InChIKey of ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is UGEAMOHBLDLGCV-TZUPYXEISA-N. The full InChI is InChI=1S/C26H40O4/c1-5-30-24(29)11-6-16(2)20-9-10-21-19-8-7-17-14-18(27)12-13-25(17,3)22(19)15-23(28)26(20,21)4/h16-17,19-22H,5-15H2,1-4H3/t16-,17?,19+,20?,21?,22?,25+,26-/m1/s1.

What are the key properties of ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 416.60 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R)-4-[(8R,10S,13R)-10,13-dimethyl-3,12-dioxo-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 155328053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).