4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

C30H46O4 — CID 75214752

About 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (PubChem CID 75214752) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
• PubChem CID: 75214752
• Molecular Formula: C30H46O4
• Molecular Weight: 470.69 g/mol
• Exact Mass: 470.34
• IUPAC Name: 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
• SMILES: CC(=CC(O)CC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O
• InChI: InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,11,17-18,20-21,24-25,31-32H,9-10,12-16H2,1-7H3,(H,33,34)
• InChIKey: BHPUPTSWPKUFML-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The IUPAC name of 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (CID 75214752) is 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.

What is the SMILES notation for 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The canonical SMILES for 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is CC(=CC(O)CC(C)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(=O)O.

What is the InChIKey of 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The InChIKey is BHPUPTSWPKUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O4/c1-18(16-20(31)17-19(2)26(33)34)21-10-14-30(7)23-8-9-24-27(3,4)25(32)12-13-28(24,5)22(23)11-15-29(21,30)6/h8,11,17-18,20-21,24-25,31-32H,9-10,12-16H2,1-7H3,(H,33,34).

What are the key properties of 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid has a molecular weight of 470.69 g/mol, XLogP of 6.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-6-(3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is sourced from PubChem (CID 75214752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).