4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C31H42O11 — CID 46494891

About 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 46494891) has the molecular formula C31H42O11 and a molecular weight of 590.67 g/mol. Its IUPAC name is 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 46494891
• Molecular Formula: C31H42O11
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.27
• IUPAC Name: 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• SMILES: CC12CCC(OC(=O)CCC(=O)O)CC1CCC1[C@@H]2CCC2(C)C(C3=CC(=O)OC3)C(OC(=O)CCC(=O)O)CC12O
• InChI: InChI=1S/C31H42O11/c1-29-11-9-19(41-25(36)7-5-23(32)33)14-18(29)3-4-21-20(29)10-12-30(2)28(17-13-27(38)40-16-17)22(15-31(21,30)39)42-26(37)8-6-24(34)35/h13,18-22,28,39H,3-12,14-16H2,1-2H3,(H,32,33)(H,34,35)/t18?,19?,20-,21?,22?,28?,29?,30?,31?/m0/s1
• InChIKey: CGRKHMRYKBJFLF-CFICNWLMSA-N
• XLogP: 3.41
• TPSA: 173.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The IUPAC name of 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 46494891) is 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is CC12CCC(OC(=O)CCC(=O)O)CC1CCC1[C@@H]2CCC2(C)C(C3=CC(=O)OC3)C(OC(=O)CCC(=O)O)CC12O.

What is the InChIKey of 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

The InChIKey is CGRKHMRYKBJFLF-CFICNWLMSA-N. The full InChI is InChI=1S/C31H42O11/c1-29-11-9-19(41-25(36)7-5-23(32)33)14-18(29)3-4-21-20(29)10-12-30(2)28(17-13-27(38)40-16-17)22(15-31(21,30)39)42-26(37)8-6-24(34)35/h13,18-22,28,39H,3-12,14-16H2,1-2H3,(H,32,33)(H,34,35)/t18?,19?,20-,21?,22?,28?,29?,30?,31?/m0/s1.

What are the key properties of 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid?

4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 590.67 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(9S)-16-(3-carboxypropanoyloxy)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 46494891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).