[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate

C51H94O15 — CID 138262375

About [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate

[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate (PubChem CID 138262375) has the molecular formula C51H94O15 and a molecular weight of 947.30 g/mol. Its IUPAC name is [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate
• PubChem CID: 138262375
• Molecular Formula: C51H94O15
• Molecular Weight: 947.30 g/mol
• Exact Mass: 946.66
• IUPAC Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C51H94O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-23-16-14-12-10-8-6-4-2)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/h12,14,39-41,44-52,55-60H,3-11,13,15-38H2,1-2H3/b14-12-
• InChIKey: SMQRZGUVUSMQME-OWBHPGMISA-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 [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate (CID 138262375) is [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate.

What is the SMILES notation for [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The canonical SMILES for [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate is CCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

The InChIKey is SMQRZGUVUSMQME-OWBHPGMISA-N. The full InChI is InChI=1S/C51H94O15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-23-16-14-12-10-8-6-4-2)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/h12,14,39-41,44-52,55-60H,3-11,13,15-38H2,1-2H3/b14-12-.

What are the key properties of [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate?

[2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate 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 [2-[(Z)-pentadec-9-enoyl]oxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] henicosanoate is sourced from PubChem (CID 138262375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).