(Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide

C32H56N2O12 — CID 118477653

About (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide

(Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide (PubChem CID 118477653) has the molecular formula C32H56N2O12 and a molecular weight of 660.80 g/mol. Its IUPAC name is (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide
• PubChem CID: 118477653
• Molecular Formula: C32H56N2O12
• Molecular Weight: 660.80 g/mol
• Exact Mass: 660.38
• IUPAC Name: (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide
• SMILES: CCCCC1OC1C/C=C\CCCCCCCCC(=O)NC1[C@H](O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)[C@@H]1O
• InChI: InChI=1S/C32H56N2O12/c1-3-4-14-20-21(43-20)15-12-10-8-6-5-7-9-11-13-16-24(38)34-25-29(41)30(23(18-36)44-31(25)42)46-32-26(33-19(2)37)28(40)27(39)22(17-35)45-32/h10,12,20-23,25-32,35-36,39-42H,3-9,11,13-18H2,1-2H3,(H,33,37)(H,34,38)/b12-10-/t20?,21?,22?,23?,25?,26?,27-,28-,29-,30-,31-,32+/m1/s1
• InChIKey: UMHZDQXNCWNUHA-DSOWTUODSA-N
• XLogP: -0.10
• TPSA: 219.80 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.80
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	8
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide?

The IUPAC name of (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide (CID 118477653) is (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide.

What is the SMILES notation for (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide?

The canonical SMILES for (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide is CCCCC1OC1C/C=C\CCCCCCCCC(=O)NC1[C@H](O)OC(CO)[C@@H](O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2NC(C)=O)[C@@H]1O.

What is the InChIKey of (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide?

The InChIKey is UMHZDQXNCWNUHA-DSOWTUODSA-N. The full InChI is InChI=1S/C32H56N2O12/c1-3-4-14-20-21(43-20)15-12-10-8-6-5-7-9-11-13-16-24(38)34-25-29(41)30(23(18-36)44-31(25)42)46-32-26(33-19(2)37)28(40)27(39)22(17-35)45-32/h10,12,20-23,25-32,35-36,39-42H,3-9,11,13-18H2,1-2H3,(H,33,37)(H,34,38)/b12-10-/t20?,21?,22?,23?,25?,26?,27-,28-,29-,30-,31-,32+/m1/s1.

What are the key properties of (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide?

(Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide has a molecular weight of 660.80 g/mol, XLogP of -0.10, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-12-(3-butyloxiran-2-yl)dodec-10-enamide is sourced from PubChem (CID 118477653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).