butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

C31H48O5 — CID 76535390

About butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 76535390) has the molecular formula C31H48O5 and a molecular weight of 500.72 g/mol. Its IUPAC name is butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

• Compound Name: butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• PubChem CID: 76535390
• Molecular Formula: C31H48O5
• Molecular Weight: 500.72 g/mol
• Exact Mass: 500.35
• IUPAC Name: butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• SMILES: CCCCOC(=O)CCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
• InChI: InChI=1S/C31H48O5/c1-8-9-16-36-25(35)11-10-19(2)20-12-15-30(6)27-21(32)17-23-28(3,4)24(34)13-14-29(23,5)26(27)22(33)18-31(20,30)7/h19-21,23,32H,8-18H2,1-7H3
• InChIKey: PFVUOICHJASGEX-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 80.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.72
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

The IUPAC name of butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CID 76535390) is butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate.

What is the SMILES notation for butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate?

The canonical SMILES for butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is CCCCOC(=O)CCC(C)C1CCC2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O.

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

The InChIKey is PFVUOICHJASGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O5/c1-8-9-16-36-25(35)11-10-19(2)20-12-15-30(6)27-21(32)17-23-28(3,4)24(34)13-14-29(23,5)26(27)22(33)18-31(20,30)7/h19-21,23,32H,8-18H2,1-7H3.

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

butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 500.72 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-(7-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 76535390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).