(Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide

C42H79NO21 — CID 24864163

About (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide

(Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide (PubChem CID 24864163) has the molecular formula C42H79NO21 and a molecular weight of 934.08 g/mol. Its IUPAC name is (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide.

Molecular Properties

• Compound Name: (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide
• PubChem CID: 24864163
• Molecular Formula: C42H79NO21
• Molecular Weight: 934.08 g/mol
• Exact Mass: 933.51
• IUPAC Name: (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)N(C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C42H79NO21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(52)43(18-24(48)31(53)39(26(50)20-44)63-41-37(59)35(57)33(55)28(22-46)61-41)19-25(49)32(54)40(27(51)21-45)64-42-38(60)36(58)34(56)29(23-47)62-42/h9-10,24-29,31-42,44-51,53-60H,2-8,11-23H2,1H3/b10-9-/t24-,25-,26+,27+,28+,29+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-/m0/s1
• InChIKey: PRXWCNZYRJTOTL-ZXUMNJFWSA-N
• XLogP: -4.63
• TPSA: 380.91 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.08
LogP ≤ 5	-4.63
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

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,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide?

The IUPAC name of (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide (CID 24864163) is (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide.

What is the SMILES notation for (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide?

The canonical SMILES for (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide?

The InChIKey is PRXWCNZYRJTOTL-ZXUMNJFWSA-N. The full InChI is InChI=1S/C42H79NO21/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(52)43(18-24(48)31(53)39(26(50)20-44)63-41-37(59)35(57)33(55)28(22-46)61-41)19-25(49)32(54)40(27(51)21-45)64-42-38(60)36(58)34(56)29(23-47)62-42/h9-10,24-29,31-42,44-51,53-60H,2-8,11-23H2,1H3/b10-9-/t24-,25-,26+,27+,28+,29+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42-/m0/s1.

What are the key properties of (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide?

(Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide has a molecular weight of 934.08 g/mol, XLogP of -4.63, 33 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N,N-bis[(2S,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]octadec-9-enamide is sourced from PubChem (CID 24864163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).