4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide

C32H49NO5 — CID 118985594

About 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide

4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide (PubChem CID 118985594) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide.

Molecular Properties

• Compound Name: 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide
• PubChem CID: 118985594
• Molecular Formula: C32H49NO5
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.36
• IUPAC Name: 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide
• SMILES: COc1ccc(OC)c(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)c1
• InChI: InChI=1S/C32H49NO5/c1-19(6-11-29(36)33-26-18-22(37-4)7-10-28(26)38-5)23-8-9-24-30-25(13-15-32(23,24)3)31(2)14-12-21(34)16-20(31)17-27(30)35/h7,10,18-21,23-25,27,30,34-35H,6,8-9,11-17H2,1-5H3,(H,33,36)
• InChIKey: WDOTUPMCBRTHQJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide (CID 118985594) is 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide.

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

The canonical SMILES for 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide is COc1ccc(OC)c(NC(=O)CCC(C)C2CCC3C4C(O)CC5CC(O)CCC5(C)C4CCC23C)c1.

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

The InChIKey is WDOTUPMCBRTHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO5/c1-19(6-11-29(36)33-26-18-22(37-4)7-10-28(26)38-5)23-8-9-24-30-25(13-15-32(23,24)3)31(2)14-12-21(34)16-20(31)17-27(30)35/h7,10,18-21,23-25,27,30,34-35H,6,8-9,11-17H2,1-5H3,(H,33,36).

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

4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide has a molecular weight of 527.75 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-(2,5-dimethoxyphenyl)pentanamide is sourced from PubChem (CID 118985594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).