(3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid

C37H57NO10S — CID 124745303

About (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid

(3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid (PubChem CID 124745303) has the molecular formula C37H57NO10S and a molecular weight of 707.93 g/mol. Its IUPAC name is (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid.

Molecular Properties

• Compound Name: (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid
• PubChem CID: 124745303
• Molecular Formula: C37H57NO10S
• Molecular Weight: 707.93 g/mol
• Exact Mass: 707.37
• IUPAC Name: (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid
• SMILES: Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
• InChI: InChI=1S/C37H57NO10S/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-37(8)21-19-29-28(7)34(26(5)27(6)35(29)47-37)46-32(40)17-18-33(41)48-38-31(39)22-30(36(38)42)49(43,44)45/h23-25,30H,9-22H2,1-8H3,(H,43,44,45)/t24-,25-,30+,37-/m1/s1
• InChIKey: FGNSJITXQYOLGG-HPUWZBBOSA-N
• XLogP: 7.29
• TPSA: 153.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.93
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid?

The IUPAC name of (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid (CID 124745303) is (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid.

What is the SMILES notation for (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid?

The canonical SMILES for (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid is Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2.

What is the InChIKey of (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid?

The InChIKey is FGNSJITXQYOLGG-HPUWZBBOSA-N. The full InChI is InChI=1S/C37H57NO10S/c1-23(2)12-9-13-24(3)14-10-15-25(4)16-11-20-37(8)21-19-29-28(7)34(26(5)27(6)35(29)47-37)46-32(40)17-18-33(41)48-38-31(39)22-30(36(38)42)49(43,44)45/h23-25,30H,9-22H2,1-8H3,(H,43,44,45)/t24-,25-,30+,37-/m1/s1.

What are the key properties of (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid?

(3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid has a molecular weight of 707.93 g/mol, XLogP of 7.29, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2,5-dioxo-1-[4-oxo-4-[[(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl]oxy]butanoyl]oxypyrrolidine-3-sulfonic acid is sourced from PubChem (CID 124745303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).