ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

C35H64O2 — CID 142957386

About ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 142957386) has the molecular formula C35H64O2 and a molecular weight of 516.90 g/mol. Its IUPAC name is ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

• Compound Name: ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• PubChem CID: 142957386
• Molecular Formula: C35H64O2
• Molecular Weight: 516.90 g/mol
• Exact Mass: 516.49
• IUPAC Name: ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• SMILES: C/C=C(/C)C1CCC2(C)C(=CCC3C2CCC2(C)C(CCCC(=O)OCC)CCC32)C1.CC.CC.CC
• InChI: InChI=1S/C29H46O2.3C2H6/c1-6-20(3)21-15-17-29(5)23(19-21)11-13-24-25-14-12-22(9-8-10-27(30)31-7-2)28(25,4)18-16-26(24)29;3*1-2/h6,11,21-22,24-26H,7-10,12-19H2,1-5H3;3*1-2H3/b20-6-
• InChIKey: SSCXPQAKBQEOKH-GWDNKZGASA-N
• XLogP: 10.96
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.90
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The IUPAC name of ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 142957386) is ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

What is the SMILES notation for ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The canonical SMILES for ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is C/C=C(/C)C1CCC2(C)C(=CCC3C2CCC2(C)C(CCCC(=O)OCC)CCC32)C1.CC.CC.CC.

What is the InChIKey of ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The InChIKey is SSCXPQAKBQEOKH-GWDNKZGASA-N. The full InChI is InChI=1S/C29H46O2.3C2H6/c1-6-20(3)21-15-17-29(5)23(19-21)11-13-24-25-14-12-22(9-8-10-27(30)31-7-2)28(25,4)18-16-26(24)29;3*1-2/h6,11,21-22,24-26H,7-10,12-19H2,1-5H3;3*1-2H3/b20-6-;;;.

What are the key properties of ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 516.90 g/mol, XLogP of 10.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 142957386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).