[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate

C51H94O15 — CID 134723921

About [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate

[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate (PubChem CID 134723921) has the molecular formula C51H94O15 and a molecular weight of 947.30 g/mol. Its IUPAC name is [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 134723921
• Molecular Formula: C51H94O15
• Molecular Weight: 947.30 g/mol
• Exact Mass: 946.66
• IUPAC Name: [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate
• SMILES: CCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H94O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-43(54)64-39(36-61-42(53)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h16,18,39-41,44-52,55-60H,3-15,17,19-38H2,1-2H3/b18-16+/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1
• InChIKey: CHVOADFRYMUQGO-LRHQGRIOSA-N
• XLogP: 7.38
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 41
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	947.30
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	7
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 [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The IUPAC name of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate (CID 134723921) is [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The canonical SMILES for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate is CCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H](O)C(O)C2O)[C@H](O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?

The InChIKey is CHVOADFRYMUQGO-LRHQGRIOSA-N. The full InChI is InChI=1S/C51H94O15/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-43(54)64-39(36-61-42(53)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h16,18,39-41,44-52,55-60H,3-15,17,19-38H2,1-2H3/b18-16+/t39-,40-,41-,44+,45+,46?,47?,48?,49?,50-,51-/m1/s1.

What are the key properties of [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate?

[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate has a molecular weight of 947.30 g/mol, XLogP of 7.38, 41 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-[(2R,5R,6R)-3,4,5-trihydroxy-6-[[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 134723921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).