[4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium

C66H124N2O15P2+2 — CID 88934357

About [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium

[4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium (PubChem CID 88934357) has the molecular formula C66H124N2O15P2+2 and a molecular weight of 1247.66 g/mol. Its IUPAC name is [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 88934357
• Molecular Formula: C66H124N2O15P2+2
• Molecular Weight: 1247.66 g/mol
• Exact Mass: 1246.85
• IUPAC Name: [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)NC1C(OCC2OC(O[P+](=O)O)C(NC(=O)CC(=O)CCCCCCCCCCC)C(OCCCCCCCCCC)C2O)OC(CC)C(O[P+](=O)O)C1OCCC(C)CCCCCCC
• InChI: InChI=1S/C66H122N2O15P2/c1-7-12-16-20-23-26-27-28-29-30-31-33-35-39-43-47-57(70)67-60-64(78-50-48-53(6)45-41-37-19-15-10-4)62(82-84(73)74)55(11-5)80-65(60)79-52-56-61(72)63(77-49-44-40-36-25-22-18-14-9-3)59(66(81-56)83-85(75)76)68-58(71)51-54(69)46-42-38-34-32-24-21-17-13-8-2/h26-27,53,55-56,59-66,72H,7-25,28-52H2,1-6H3,(H2-2,67,68,70,71,73,74,75,76)/p+2/b27-26-
• InChIKey: UARYZWZXSRMPDF-RQZHXJHFSA-P
• XLogP: 16.11
• TPSA: 234.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 57
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.66
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium (CID 88934357) is [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium is CCCCCC/C=C\CCCCCCCCCC(=O)NC1C(OCC2OC(O[P+](=O)O)C(NC(=O)CC(=O)CCCCCCCCCCC)C(OCCCCCCCCCC)C2O)OC(CC)C(O[P+](=O)O)C1OCCC(C)CCCCCCC.

What is the InChIKey of [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is UARYZWZXSRMPDF-RQZHXJHFSA-P. The full InChI is InChI=1S/C66H122N2O15P2/c1-7-12-16-20-23-26-27-28-29-30-31-33-35-39-43-47-57(70)67-60-64(78-50-48-53(6)45-41-37-19-15-10-4)62(82-84(73)74)55(11-5)80-65(60)79-52-56-61(72)63(77-49-44-40-36-25-22-18-14-9-3)59(66(81-56)83-85(75)76)68-58(71)51-54(69)46-42-38-34-32-24-21-17-13-8-2/h26-27,53,55-56,59-66,72H,7-25,28-52H2,1-6H3,(H2-2,67,68,70,71,73,74,75,76)/p+2/b27-26-.

What are the key properties of [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium?

[4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1247.66 g/mol, XLogP of 16.11, 57 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-decoxy-6-[[6-ethyl-5-[hydroxy(oxo)phosphaniumyl]oxy-4-(3-methyldecoxy)-3-[[(Z)-octadec-11-enoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-3-(3-oxotetradecanoylamino)oxan-2-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 88934357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).