(Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide

C45H87NO10 — CID 163113820

About (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide

(Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide (PubChem CID 163113820) has the molecular formula C45H87NO10 and a molecular weight of 802.19 g/mol. Its IUPAC name is (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide.

Molecular Properties

• Compound Name: (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide
• PubChem CID: 163113820
• Molecular Formula: C45H87NO10
• Molecular Weight: 802.19 g/mol
• Exact Mass: 801.63
• IUPAC Name: (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide
• SMILES: CCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCC(C)CC
• InChI: InChI=1S/C45H87NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-38(49)44(54)46-36(34-55-45-43(53)42(52)41(51)39(33-47)56-45)40(50)37(48)31-28-25-23-20-21-24-27-30-35(3)5-2/h10-11,35-43,45,47-53H,4-9,12-34H2,1-3H3,(H,46,54)/b11-10-/t35?,36-,37+,38+,39+,40-,41+,42-,43+,45+/m0/s1
• InChIKey: TYCWCBQKLCMKEW-RYZYUKDMSA-N
• XLogP: 7.14
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.19
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide?

The IUPAC name of (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide (CID 163113820) is (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide.

What is the SMILES notation for (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide?

The canonical SMILES for (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide is CCCCCC/C=C\CCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCC(C)CC.

What is the InChIKey of (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide?

The InChIKey is TYCWCBQKLCMKEW-RYZYUKDMSA-N. The full InChI is InChI=1S/C45H87NO10/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-26-29-32-38(49)44(54)46-36(34-55-45-43(53)42(52)41(51)39(33-47)56-45)40(50)37(48)31-28-25-23-20-21-24-27-30-35(3)5-2/h10-11,35-43,45,47-53H,4-9,12-34H2,1-3H3,(H,46,54)/b11-10-/t35?,36-,37+,38+,39+,40-,41+,42-,43+,45+/m0/s1.

What are the key properties of (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide?

(Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide has a molecular weight of 802.19 g/mol, XLogP of 7.14, 37 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z,2R)-N-[(2S,3S,4R)-3,4-dihydroxy-14-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]-2-hydroxydocos-15-enamide is sourced from PubChem (CID 163113820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).