(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid

C40H59NO10 — CID 123273685

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

(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid (PubChem CID 123273685) has the molecular formula C40H59NO10 and a molecular weight of 713.91 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-[(2-methylpropan-2-yl)oxycarbonyl]-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-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid
• PubChem CID: 123273685
• Molecular Formula: C40H59NO10
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.41
• IUPAC Name: (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-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)OC(C)(C)C)C(=O)OC)cc1
• InChI: InChI=1S/C40H59NO10/c1-7-9-11-14-17-20-31(42)21-18-15-12-13-16-19-22-33(40(48,29-35(43)44)38(47)51-39(3,4)5)36(45)41-34(37(46)49-6)28-30-23-25-32(26-24-30)50-27-10-8-2/h19,22-26,33-34,48H,7,9,11-18,20-21,27-29H2,1-6H3,(H,41,45)(H,43,44)/t33-,34+,40+/m1/s1
• InChIKey: AQOLLDUKLHTSRT-OCIHUODESA-N
• XLogP: 6.28
• TPSA: 165.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[(2-methylpropan-2-yl)oxycarbonyl]-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-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid (CID 123273685) is (3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-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-[(2-methylpropan-2-yl)oxycarbonyl]-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-[(2-methylpropan-2-yl)oxycarbonyl]-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)OC(C)(C)C)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-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid?

The InChIKey is AQOLLDUKLHTSRT-OCIHUODESA-N. The full InChI is InChI=1S/C40H59NO10/c1-7-9-11-14-17-20-31(42)21-18-15-12-13-16-19-22-33(40(48,29-35(43)44)38(47)51-39(3,4)5)36(45)41-34(37(46)49-6)28-30-23-25-32(26-24-30)50-27-10-8-2/h19,22-26,33-34,48H,7,9,11-18,20-21,27-29H2,1-6H3,(H,41,45)(H,43,44)/t33-,34+,40+/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-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid?

(3S,4S)-4-[[(2S)-3-(4-but-2-ynoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-3-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid has a molecular weight of 713.91 g/mol, XLogP of 6.28, 25 rotatable bonds, 3 hydrogen bond donors, and 9 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-[(2-methylpropan-2-yl)oxycarbonyl]-13-oxoicos-5-enoic acid is sourced from PubChem (CID 123273685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).