4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

C27H46O4 — CID 134253546

About 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid (PubChem CID 134253546) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid.

Molecular Properties

• Compound Name: 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
• PubChem CID: 134253546
• Molecular Formula: C27H46O4
• Molecular Weight: 434.66 g/mol
• Exact Mass: 434.34
• IUPAC Name: 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
• SMILES: CCOC1CC2CC(OC)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)O)CCC3C12
• InChI: InChI=1S/C27H46O4/c1-6-31-23-16-18-15-19(30-5)11-13-26(18,3)22-12-14-27(4)20(8-9-21(27)25(22)23)17(2)7-10-24(28)29/h17-23,25H,6-16H2,1-5H3,(H,28,29)
• InChIKey: OVNSXIHXTIRPFE-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.66
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?

The IUPAC name of 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid (CID 134253546) is 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid.

What is the SMILES notation for 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?

The canonical SMILES for 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid is CCOC1CC2CC(OC)CCC2(C)C2CCC3(C)C(C(C)CCC(=O)O)CCC3C12.

What is the InChIKey of 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?

The InChIKey is OVNSXIHXTIRPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O4/c1-6-31-23-16-18-15-19(30-5)11-13-26(18,3)22-12-14-27(4)20(8-9-21(27)25(22)23)17(2)7-10-24(28)29/h17-23,25H,6-16H2,1-5H3,(H,28,29).

What are the key properties of 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid?

4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid has a molecular weight of 434.66 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid is sourced from PubChem (CID 134253546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).