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

C27H40O6 — CID 131877189

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

ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate (PubChem CID 131877189) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate
• PubChem CID: 131877189
• Molecular Formula: C27H40O6
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.28
• IUPAC Name: ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H40O6/c1-5-31-24(29)16-23(28)22-10-9-20-19-8-7-17-15-18(33-25(30)32-6-2)11-13-26(17,3)21(19)12-14-27(20,22)4/h7,18-22H,5-6,8-16H2,1-4H3/t18-,19-,20-,21-,22+,26-,27-/m0/s1
• InChIKey: UEGJKZYUOIFUGL-DAVDRHTJSA-N
• XLogP: 5.63
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate (CID 131877189) is ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate.

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

The canonical SMILES for ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate is CCOC(=O)CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)OCC)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is UEGJKZYUOIFUGL-DAVDRHTJSA-N. The full InChI is InChI=1S/C27H40O6/c1-5-31-24(29)16-23(28)22-10-9-20-19-8-7-17-15-18(33-25(30)32-6-2)11-13-26(17,3)21(19)12-14-27(20,22)4/h7,18-22H,5-6,8-16H2,1-4H3/t18-,19-,20-,21-,22+,26-,27-/m0/s1.

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

ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate has a molecular weight of 460.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(3S,8S,9S,10R,13S,14S,17S)-3-ethoxycarbonyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-oxopropanoate is sourced from PubChem (CID 131877189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).