3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid

C33H55NO7 — CID 20657302

About 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid

3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid (PubChem CID 20657302) has the molecular formula C33H55NO7 and a molecular weight of 577.80 g/mol. Its IUPAC name is 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid
• PubChem CID: 20657302
• Molecular Formula: C33H55NO7
• Molecular Weight: 577.80 g/mol
• Exact Mass: 577.40
• IUPAC Name: 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid
• SMILES: CCC(C)(C)C(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)NCCC(=O)O)CCC12
• InChI: InChI=1S/C33H55NO7/c1-7-31(3,4)30(40)41-21-12-14-32(5)20(16-21)17-25(35)29-23-10-9-22(33(23,6)26(36)18-24(29)32)19(2)8-11-27(37)34-15-13-28(38)39/h19-26,29,35-36H,7-18H2,1-6H3,(H,34,37)(H,38,39)
• InChIKey: UQWDXADNUSPSRD-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 133.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.80
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid?

The IUPAC name of 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid (CID 20657302) is 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid.

What is the SMILES notation for 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid?

The canonical SMILES for 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid is CCC(C)(C)C(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)NCCC(=O)O)CCC12.

What is the InChIKey of 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid?

The InChIKey is UQWDXADNUSPSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55NO7/c1-7-31(3,4)30(40)41-21-12-14-32(5)20(16-21)17-25(35)29-23-10-9-22(33(23,6)26(36)18-24(29)32)19(2)8-11-27(37)34-15-13-28(38)39/h19-26,29,35-36H,7-18H2,1-6H3,(H,34,37)(H,38,39).

What are the key properties of 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid?

3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid has a molecular weight of 577.80 g/mol, XLogP of 4.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(2,2-dimethylbutanoyloxy)-7,12-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]pentanoylamino]propanoic acid is sourced from PubChem (CID 20657302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).