[6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate

C48H81N4O24P — CID 126710972

About [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate

[6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate (PubChem CID 126710972) has the molecular formula C48H81N4O24P and a molecular weight of 1129.15 g/mol. Its IUPAC name is [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate.

Molecular Properties

• Compound Name: [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate
• PubChem CID: 126710972
• Molecular Formula: C48H81N4O24P
• Molecular Weight: 1129.15 g/mol
• Exact Mass: 1128.50
• IUPAC Name: [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate
• SMILES: CC(=O)NC1C(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3C(OP(=O)(O)OCCOC/C=C(/C)CC/C=C(\C)CCC=C(C)C)CC(C(N)=O)C(C)(O)C3OC(N)=O)C(NC(C)=O)C2O)OC(C)C(O)C1O
• InChI: InChI=1S/C48H81N4O24P/c1-22(2)11-9-12-23(3)13-10-14-24(4)15-16-67-17-18-69-77(65,66)76-29-19-28(43(49)62)48(8,64)42(75-47(50)63)41(29)74-45-33(52-27(7)55)37(59)40(73-44-32(51-26(6)54)36(58)34(56)25(5)70-44)31(72-45)21-68-46-39(61)38(60)35(57)30(20-53)71-46/h11,13,15,25,28-42,44-46,53,56-61,64H,9-10,12,14,16-21H2,1-8H3,(H2,49,62)(H2,50,63)(H,51,54)(H,52,55)(H,65,66)/b23-13+,24-15-
• InChIKey: LYFAWBQUGQLZLF-NXZZHAFJSA-N
• XLogP: -2.21
• TPSA: 435.82 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.15
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

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 [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate?

The IUPAC name of [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate (CID 126710972) is [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate.

What is the SMILES notation for [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate?

The canonical SMILES for [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate is CC(=O)NC1C(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3C(OP(=O)(O)OCCOC/C=C(/C)CC/C=C(\C)CCC=C(C)C)CC(C(N)=O)C(C)(O)C3OC(N)=O)C(NC(C)=O)C2O)OC(C)C(O)C1O.

What is the InChIKey of [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate?

The InChIKey is LYFAWBQUGQLZLF-NXZZHAFJSA-N. The full InChI is InChI=1S/C48H81N4O24P/c1-22(2)11-9-12-23(3)13-10-14-24(4)15-16-67-17-18-69-77(65,66)76-29-19-28(43(49)62)48(8,64)42(75-47(50)63)41(29)74-45-33(52-27(7)55)37(59)40(73-44-32(51-26(6)54)36(58)34(56)25(5)70-44)31(72-45)21-68-46-39(61)38(60)35(57)30(20-53)71-46/h11,13,15,25,28-42,44-46,53,56-61,64H,9-10,12,14,16-21H2,1-8H3,(H2,49,62)(H2,50,63)(H,51,54)(H,52,55)(H,65,66)/b23-13+,24-15-.

What are the key properties of [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate?

[6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate has a molecular weight of 1129.15 g/mol, XLogP of -2.21, 26 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[3-acetamido-5-(3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-carbamoyl-2-hydroxy-5-[hydroxy-[2-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]ethoxy]phosphoryl]oxy-2-methylcyclohexyl] carbamate is sourced from PubChem (CID 126710972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).