ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid

C31H42O4 — CID 144765073

About ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid

ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid (PubChem CID 144765073) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid.

Molecular Properties

• Compound Name: ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid
• PubChem CID: 144765073
• Molecular Formula: C31H42O4
• Molecular Weight: 478.67 g/mol
• Exact Mass: 478.31
• IUPAC Name: ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid
• SMILES: C=C/C(=C\C=C/C)COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCC(=O)O)C12.CC
• InChI: InChI=1S/C29H36O4.C2H6/c1-4-6-7-19(5-2)18-33-22-10-12-23-20(16-22)8-11-25-24(23)14-15-29(3)26(30)17-21(28(25)29)9-13-27(31)32;1-2/h4-7,10,12,16,21,24-25,28H,2,8-9,11,13-15,17-18H2,1,3H3,(H,31,32);1-2H3/b6-4-,19-7+
• InChIKey: DQQJMWLPJLOIMW-MQEABKFBSA-N
• XLogP: 7.30
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.67
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid?

The IUPAC name of ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid (CID 144765073) is ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid.

What is the SMILES notation for ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid?

The canonical SMILES for ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid is C=C/C(=C\C=C/C)COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CC(CCC(=O)O)C12.CC.

What is the InChIKey of ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid?

The InChIKey is DQQJMWLPJLOIMW-MQEABKFBSA-N. The full InChI is InChI=1S/C29H36O4.C2H6/c1-4-6-7-19(5-2)18-33-22-10-12-23-20(16-22)8-11-25-24(23)14-15-29(3)26(30)17-21(28(25)29)9-13-27(31)32;1-2/h4-7,10,12,16,21,24-25,28H,2,8-9,11,13-15,17-18H2,1,3H3,(H,31,32);1-2H3/b6-4-,19-7+;.

What are the key properties of ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid?

ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid has a molecular weight of 478.67 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[3-[(2E,4Z)-2-ethenylhexa-2,4-dienoxy]-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]propanoic acid is sourced from PubChem (CID 144765073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).