2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid

C29H47NO8 — CID 85155408

About 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid

2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid (PubChem CID 85155408) has the molecular formula C29H47NO8 and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid
• PubChem CID: 85155408
• Molecular Formula: C29H47NO8
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.33
• IUPAC Name: 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid
• SMILES: CC(CCC(=O)NC(CCC(=O)O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
• InChI: InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38)
• InChIKey: CBUKBSJQVLLDJT-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 164.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid (CID 85155408) is 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid.

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

The canonical SMILES for 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid is CC(CCC(=O)NC(CCC(=O)O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C.

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

The InChIKey is CBUKBSJQVLLDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO8/c1-15(4-8-24(34)30-21(27(37)38)7-9-25(35)36)18-5-6-19-26-20(14-23(33)29(18,19)3)28(2)11-10-17(31)12-16(28)13-22(26)32/h15-23,26,31-33H,4-14H2,1-3H3,(H,30,34)(H,35,36)(H,37,38).

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

2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid has a molecular weight of 537.69 g/mol, XLogP of 2.80, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]pentanedioic acid is sourced from PubChem (CID 85155408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).