4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

C24H41NO4 — CID 123411903

About 4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (PubChem CID 123411903) has the molecular formula C24H41NO4 and a molecular weight of 407.60 g/mol. Its IUPAC name is 4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.

Molecular Properties

• Compound Name: 4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
• PubChem CID: 123411903
• Molecular Formula: C24H41NO4
• Molecular Weight: 407.60 g/mol
• Exact Mass: 407.30
• IUPAC Name: 4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid
• SMILES: CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1CC3(N)O
• InChI: InChI=1S/C24H41NO4/c1-14(4-7-20(27)28)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(26)12-15(22)13-24(21,25)29/h14-19,21,26,29H,4-13,25H2,1-3H3,(H,27,28)
• InChIKey: KOJHJKJJKMBVDH-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 103.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.60
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (CID 123411903) is 4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid.

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

The canonical SMILES for 4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid is CC(CCC(=O)O)C1CCC2C3C(CCC12C)C1(C)CCC(O)CC1CC3(N)O.

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

The InChIKey is KOJHJKJJKMBVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO4/c1-14(4-7-20(27)28)17-5-6-18-21-19(9-11-23(17,18)3)22(2)10-8-16(26)12-15(22)13-24(21,25)29/h14-19,21,26,29H,4-13,25H2,1-3H3,(H,27,28).

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

4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid has a molecular weight of 407.60 g/mol, XLogP of 3.76, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-amino-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid is sourced from PubChem (CID 123411903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).