4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C37H54O14 — CID 112758567

About 4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 112758567) has the molecular formula C37H54O14 and a molecular weight of 722.82 g/mol. Its IUPAC name is 4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 112758567
• Molecular Formula: C37H54O14
• Molecular Weight: 722.82 g/mol
• Exact Mass: 722.35
• IUPAC Name: 4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• SMILES: COC(=O)CCC(C)C1CCC2C3C(OC(=O)CCC(=O)O)CC4CC(OC(=O)CCC(=O)O)CCC4(C)C3CC(OC(=O)CCC(=O)O)C12C
• InChI: InChI=1S/C37H54O14/c1-20(5-11-31(44)48-4)23-6-7-24-35-25(19-27(37(23,24)3)51-34(47)14-10-30(42)43)36(2)16-15-22(49-32(45)12-8-28(38)39)17-21(36)18-26(35)50-33(46)13-9-29(40)41/h20-27,35H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,42,43)
• InChIKey: YSILZPTUBBEKBT-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 217.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.82
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 112758567) is 4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is COC(=O)CCC(C)C1CCC2C3C(OC(=O)CCC(=O)O)CC4CC(OC(=O)CCC(=O)O)CCC4(C)C3CC(OC(=O)CCC(=O)O)C12C.

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

The InChIKey is YSILZPTUBBEKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54O14/c1-20(5-11-31(44)48-4)23-6-7-24-35-25(19-27(37(23,24)3)51-34(47)14-10-30(42)43)36(2)16-15-22(49-32(45)12-8-28(38)39)17-21(36)18-26(35)50-33(46)13-9-29(40)41/h20-27,35H,5-19H2,1-4H3,(H,38,39)(H,40,41)(H,42,43).

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

4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 722.82 g/mol, XLogP of 4.78, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7,12-bis(3-carboxypropanoyloxy)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 112758567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).