[(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate

C40H67N6O19P — CID 123468184

About [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate

[(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate (PubChem CID 123468184) has the molecular formula C40H67N6O19P and a molecular weight of 966.97 g/mol. Its IUPAC name is [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate
• PubChem CID: 123468184
• Molecular Formula: C40H67N6O19P
• Molecular Weight: 966.97 g/mol
• Exact Mass: 966.42
• IUPAC Name: [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate
• SMILES: CC(=O)NC1[C@H](OC2[C@@H](OP(=O)(O)OCCOCC=C(C)CCC=C(C)CCC=C(C)C)OC(C(N)=O)[C@H](O)[C@@H]2O)OC(CO)[C@@H](O[C@@H]2CC(CO)[C@H](O)[C@H](O)C2NC(=O)CN=[N+]=[N-])[C@@H]1O
• InChI: InChI=1S/C40H67N6O19P/c1-20(2)8-6-9-21(3)10-7-11-22(4)12-13-59-14-15-60-66(57,58)65-40-37(34(55)33(54)36(63-40)38(41)56)64-39-29(44-23(5)49)32(53)35(26(19-48)62-39)61-25-16-24(18-47)30(51)31(52)28(25)45-27(50)17-43-46-42/h8,10,12,24-26,28-37,39-40,47-48,51-55H,6-7,9,11,13-19H2,1-5H3,(H2,41,56)(H,44,49)(H,45,50)(H,57,58)/t24?,25-,26?,28?,29?,30+,31-,32-,33-,34+,35-,36?,37?,39+,40-/m1/s1
• InChIKey: RPQQXRIBYHMBDQ-BTJCDMRFSA-N
• XLogP: -1.26
• TPSA: 393.57 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.97
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate (CID 123468184) is [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate is CC(=O)NC1[C@H](OC2[C@@H](OP(=O)(O)OCCOCC=C(C)CCC=C(C)CCC=C(C)C)OC(C(N)=O)[C@H](O)[C@@H]2O)OC(CO)[C@@H](O[C@@H]2CC(CO)[C@H](O)[C@H](O)C2NC(=O)CN=[N+]=[N-])[C@@H]1O.

What is the InChIKey of [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate?

The InChIKey is RPQQXRIBYHMBDQ-BTJCDMRFSA-N. The full InChI is InChI=1S/C40H67N6O19P/c1-20(2)8-6-9-21(3)10-7-11-22(4)12-13-59-14-15-60-66(57,58)65-40-37(34(55)33(54)36(63-40)38(41)56)64-39-29(44-23(5)49)32(53)35(26(19-48)62-39)61-25-16-24(18-47)30(51)31(52)28(25)45-27(50)17-43-46-42/h8,10,12,24-26,28-37,39-40,47-48,51-55H,6-7,9,11,13-19H2,1-5H3,(H2,41,56)(H,44,49)(H,45,50)(H,57,58)/t24?,25-,26?,28?,29?,30+,31-,32-,33-,34+,35-,36?,37?,39+,40-/m1/s1.

What are the key properties of [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate?

[(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate has a molecular weight of 966.97 g/mol, XLogP of -1.26, 25 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-3-[(2S,4R,5S)-3-acetamido-5-[(1R,3R,4S)-2-[(2-azidoacetyl)amino]-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-carbamoyl-4,5-dihydroxyoxan-2-yl] 2-(3,7,11-trimethyldodeca-2,6,10-trienoxy)ethyl hydrogen phosphate is sourced from PubChem (CID 123468184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).