6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

C31H46O4 — CID 162832186

About 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid

6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (PubChem CID 162832186) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid.

Molecular Properties

• Compound Name: 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
• PubChem CID: 162832186
• Molecular Formula: C31H46O4
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.34
• IUPAC Name: 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid
• SMILES: C=C1CC2(C)C(C(C)CCC=C(C)C(=O)O)CCC2(C)C2=C1C1(C)CCC(O)C(C)(C)C1CC2=O
• InChI: InChI=1S/C31H46O4/c1-18(10-9-11-19(2)27(34)35)21-12-15-30(7)26-22(32)16-23-28(4,5)24(33)13-14-29(23,6)25(26)20(3)17-31(21,30)8/h11,18,21,23-24,33H,3,9-10,12-17H2,1-2,4-8H3,(H,34,35)
• InChIKey: IUTKRBDYMYZMHC-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
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 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The IUPAC name of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid (CID 162832186) is 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-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 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The canonical SMILES for 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid is C=C1CC2(C)C(C(C)CCC=C(C)C(=O)O)CCC2(C)C2=C1C1(C)CCC(O)C(C)(C)C1CC2=O.

What is the InChIKey of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

The InChIKey is IUTKRBDYMYZMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-18(10-9-11-19(2)27(34)35)21-12-15-30(7)26-22(32)16-23-28(4,5)24(33)13-14-29(23,6)25(26)20(3)17-31(21,30)8/h11,18,21,23-24,33H,3,9-10,12-17H2,1-2,4-8H3,(H,34,35).

What are the key properties of 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoic acid?

6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-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 482.71 g/mol, XLogP of 6.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-hydroxy-4,4,10,13,14-pentamethyl-11-methylidene-7-oxo-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 162832186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).