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

C26H36O4 — CID 176726577

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

ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate (PubChem CID 176726577) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
• PubChem CID: 176726577
• Molecular Formula: C26H36O4
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.26
• IUPAC Name: ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H36O4/c1-5-30-23(29)9-6-16(2)19-7-8-20-24-21(11-13-26(19,20)4)25(3)12-10-18(27)14-17(25)15-22(24)28/h6,9,14,16,19-21,24H,5,7-8,10-13,15H2,1-4H3/b9-6+/t16-,19-,20+,21+,24+,25+,26-/m1/s1
• InChIKey: OGNVOLRMPFNTSX-BVOMZKDHSA-N
• XLogP: 5.07
• TPSA: 60.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	5.07
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 ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate?

The IUPAC name of ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate (CID 176726577) is ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate.

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

The canonical SMILES for ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is OGNVOLRMPFNTSX-BVOMZKDHSA-N. The full InChI is InChI=1S/C26H36O4/c1-5-30-23(29)9-6-16(2)19-7-8-20-24-21(11-13-26(19,20)4)25(3)12-10-18(27)14-17(25)15-22(24)28/h6,9,14,16,19-21,24H,5,7-8,10-13,15H2,1-4H3/b9-6+/t16-,19-,20+,21+,24+,25+,26-/m1/s1.

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

ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate has a molecular weight of 412.57 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,7-dioxo-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoate is sourced from PubChem (CID 176726577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).