(2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H59NO8 — CID 59908136

About (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59908136) has the molecular formula C30H59NO8 and a molecular weight of 561.80 g/mol. Its IUPAC name is (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 59908136
• Molecular Formula: C30H59NO8
• Molecular Weight: 561.80 g/mol
• Exact Mass: 561.42
• IUPAC Name: (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCC/C=C/CCCCCCCOCNC(CO[C@@H]1OC(CO)[C@H](O)C(O)C1O)C(O)CCC
• InChI: InChI=1S/C30H59NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-37-23-31-24(25(33)19-4-2)22-38-30-29(36)28(35)27(34)26(21-32)39-30/h11-12,24-36H,3-10,13-23H2,1-2H3/b12-11+/t24?,25?,26?,27-,28?,29?,30+/m0/s1
• InChIKey: RMHAXNMBSJAIST-CXXGYGMMSA-N
• XLogP: 3.54
• TPSA: 140.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.80
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59908136) is (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCC/C=C/CCCCCCCOCNC(CO[C@@H]1OC(CO)[C@H](O)C(O)C1O)C(O)CCC.

What is the InChIKey of (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is RMHAXNMBSJAIST-CXXGYGMMSA-N. The full InChI is InChI=1S/C30H59NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-37-23-31-24(25(33)19-4-2)22-38-30-29(36)28(35)27(34)26(21-32)39-30/h11-12,24-36H,3-10,13-23H2,1-2H3/b12-11+/t24?,25?,26?,27-,28?,29?,30+/m0/s1.

What are the key properties of (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 561.80 g/mol, XLogP of 3.54, 25 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[2-[[(E)-heptadec-8-enoxy]methylamino]-3-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59908136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).