(Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide

C38H67N3O15 — CID 165377986

About (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide

(Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide (PubChem CID 165377986) has the molecular formula C38H67N3O15 and a molecular weight of 805.96 g/mol. Its IUPAC name is (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide
• PubChem CID: 165377986
• Molecular Formula: C38H67N3O15
• Molecular Weight: 805.96 g/mol
• Exact Mass: 805.46
• IUPAC Name: (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide
• SMILES: CCC/C=C\CCCCCCCCCC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](C)C(NC(C)=O)[C@H]3O)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C38H67N3O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)41-29-32(49)31(48)24(18-42)53-37(29)56-36-26(20-44)54-38(30(34(36)51)40-23(4)46)55-35-25(19-43)52-21(2)28(33(35)50)39-22(3)45/h7-8,21,24-26,28-38,42-44,48-51H,5-6,9-20H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)/b8-7-/t21-,24?,25?,26?,28?,29?,30?,31+,32+,33+,34+,35+,36+,37-,38-/m0/s1
• InChIKey: RMMLVBPTJZZVQF-AFMKCUHWSA-N
• XLogP: -1.22
• TPSA: 275.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.96
LogP ≤ 5	-1.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide?

The IUPAC name of (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide (CID 165377986) is (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide.

What is the SMILES notation for (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide?

The canonical SMILES for (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide is CCC/C=C\CCCCCCCCCC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](C)C(NC(C)=O)[C@H]3O)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide?

The InChIKey is RMMLVBPTJZZVQF-AFMKCUHWSA-N. The full InChI is InChI=1S/C38H67N3O15/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-27(47)41-29-32(49)31(48)24(18-42)53-37(29)56-36-26(20-44)54-38(30(34(36)51)40-23(4)46)55-35-25(19-43)52-21(2)28(33(35)50)39-22(3)45/h7-8,21,24-26,28-38,42-44,48-51H,5-6,9-20H2,1-4H3,(H,39,45)(H,40,46)(H,41,47)/b8-7-/t21-,24?,25?,26?,28?,29?,30?,31+,32+,33+,34+,35+,36+,37-,38-/m0/s1.

What are the key properties of (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide?

(Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide has a molecular weight of 805.96 g/mol, XLogP of -1.22, 22 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(2S,4R,5S)-2-[(3S,4R,6S)-5-acetamido-6-[(3S,4R,6S)-5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]pentadec-11-enamide is sourced from PubChem (CID 165377986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).