[1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

C50H93O12P — CID 165190995

About [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate

[1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (PubChem CID 165190995) has the molecular formula C50H93O12P and a molecular weight of 917.26 g/mol. Its IUPAC name is [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• PubChem CID: 165190995
• Molecular Formula: C50H93O12P
• Molecular Weight: 917.26 g/mol
• Exact Mass: 916.64
• IUPAC Name: [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C50H93O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-59-41-43(42-60-63(57,58)62-50-48(55)46(53)45(52)47(54)49(50)56)61-44(51)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,25,43,45-50,52-56H,3-13,15,18,21-24,26-42H2,1-2H3,(H,57,58)/b16-14-,19-17-,25-20-
• InChIKey: BOUMMCSWYUGEKU-YXGMJWSBSA-N
• XLogP: 11.04
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	917.26
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The IUPAC name of [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate (CID 165190995) is [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate.

What is the SMILES notation for [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The canonical SMILES for [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is CCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

The InChIKey is BOUMMCSWYUGEKU-YXGMJWSBSA-N. The full InChI is InChI=1S/C50H93O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-59-41-43(42-60-63(57,58)62-50-48(55)46(53)45(52)47(54)49(50)56)61-44(51)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,25,43,45-50,52-56H,3-13,15,18,21-24,26-42H2,1-2H3,(H,57,58)/b16-14-,19-17-,25-20-.

What are the key properties of [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate?

[1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate has a molecular weight of 917.26 g/mol, XLogP of 11.04, 43 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-docos-13-enoxy]-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-nonadeca-9,12-dienoate is sourced from PubChem (CID 165190995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).