(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid

C41H55NO13 — CID 123963662

About (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid

(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid (PubChem CID 123963662) has the molecular formula C41H55NO13 and a molecular weight of 769.88 g/mol. Its IUPAC name is (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid.

Molecular Properties

• Compound Name: (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid
• PubChem CID: 123963662
• Molecular Formula: C41H55NO13
• Molecular Weight: 769.88 g/mol
• Exact Mass: 769.37
• IUPAC Name: (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)OCc2oc(=O)oc2C)C(=O)OC)cc1
• InChI: InChI=1S/C41H55NO13/c1-5-7-9-12-15-18-31(43)19-16-13-10-11-14-17-20-33(41(50,27-36(44)45)39(48)53-28-35-29(3)54-40(49)55-35)37(46)42-34(38(47)51-4)26-30-21-23-32(24-22-30)52-25-8-6-2/h17,20-24,33-34,50H,5,7,9-16,18-19,25-28H2,1-4H3,(H,42,46)(H,44,45)/t33-,34+,41+/m1/s1
• InChIKey: QVJJKMHPHJXNFT-DODJVROLSA-N
• XLogP: 5.54
• TPSA: 208.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	769.88
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid?

The IUPAC name of (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid (CID 123963662) is (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid.

What is the SMILES notation for (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid?

The canonical SMILES for (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)O)C(=O)OCc2oc(=O)oc2C)C(=O)OC)cc1.

What is the InChIKey of (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid?

The InChIKey is QVJJKMHPHJXNFT-DODJVROLSA-N. The full InChI is InChI=1S/C41H55NO13/c1-5-7-9-12-15-18-31(43)19-16-13-10-11-14-17-20-33(41(50,27-36(44)45)39(48)53-28-35-29(3)54-40(49)55-35)37(46)42-34(38(47)51-4)26-30-21-23-32(24-22-30)52-25-8-6-2/h17,20-24,33-34,50H,5,7,9-16,18-19,25-28H2,1-4H3,(H,42,46)(H,44,45)/t33-,34+,41+/m1/s1.

What are the key properties of (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid?

(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid has a molecular weight of 769.88 g/mol, XLogP of 5.54, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]-13-oxoicos-5-enoic acid is sourced from PubChem (CID 123963662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).