[1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate

C50H90O15 — CID 138287381

About [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate

[1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 138287381) has the molecular formula C50H90O15 and a molecular weight of 931.25 g/mol. Its IUPAC name is [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 138287381
• Molecular Formula: C50H90O15
• Molecular Weight: 931.25 g/mol
• Exact Mass: 930.63
• IUPAC Name: [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C50H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)63-38(35-60-41(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-61-49-48(59)46(57)44(55)40(65-49)37-62-50-47(58)45(56)43(54)39(34-51)64-50/h16-19,38-40,43-51,54-59H,3-15,20-37H2,1-2H3/b18-16-,19-17-
• InChIKey: WFWAKVMGHHQHIA-YGGBKCGDSA-N
• XLogP: 6.77
• TPSA: 231.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 39
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	931.25
LogP ≤ 5	6.77
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 [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate (CID 138287381) is [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate.

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

The canonical SMILES for [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCC/C=C\CCCCCCCC.

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

The InChIKey is WFWAKVMGHHQHIA-YGGBKCGDSA-N. The full InChI is InChI=1S/C50H90O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)63-38(35-60-41(52)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-61-49-48(59)46(57)44(55)40(65-49)37-62-50-47(58)45(56)43(54)39(34-51)64-50/h16-19,38-40,43-51,54-59H,3-15,20-37H2,1-2H3/b18-16-,19-17-.

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

[1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 931.25 g/mol, XLogP of 6.77, 39 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-heptadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 138287381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).