6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate

C90H141N9O39P- — CID 169285119

About 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate

6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate (PubChem CID 169285119) has the molecular formula C90H141N9O39P- and a molecular weight of 2004.12 g/mol. Its IUPAC name is 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate.

Molecular Properties

• Compound Name: 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate
• PubChem CID: 169285119
• Molecular Formula: C90H141N9O39P-
• Molecular Weight: 2004.12 g/mol
• Exact Mass: 2002.91
• IUPAC Name: 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate
• SMILES: COP(=O)([O-])OCCCCCCNC(=O)N1CCc2cc(C(=O)NC(COCCC(=O)NCCCCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)(COCCC(=O)NCCCCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)COCCC(=O)NCCCCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)ccc21
• InChI: InChI=1S/C90H142N9O39P/c1-55(100)95-76-82(133-64(10)109)79(130-61(7)106)70(49-126-58(4)103)136-86(76)123-41-26-18-14-22-36-91-73(112)33-45-120-52-90(98-85(115)68-30-31-69-67(48-68)32-40-99(69)89(116)94-39-25-17-21-29-44-129-139(117,118)119-13,53-121-46-34-74(113)92-37-23-15-19-27-42-124-87-77(96-56(2)101)83(134-65(11)110)80(131-62(8)107)71(137-87)50-127-59(5)104)54-122-47-35-75(114)93-38-24-16-20-28-43-125-88-78(97-57(3)102)84(135-66(12)111)81(132-63(9)108)72(138-88)51-128-60(6)105/h30-31,48,70-72,76-84,86-88H,14-29,32-47,49-54H2,1-13H3,(H,91,112)(H,92,113)(H,93,114)(H,94,116)(H,95,100)(H,96,101)(H,97,102)(H,98,115)(H,117,118)/p-1
• InChIKey: AWBVTWLJRZKJGI-UHFFFAOYSA-M
• XLogP: 2.19
• TPSA: 614.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 65
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.12
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate?

The IUPAC name of 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate (CID 169285119) is 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate.

What is the SMILES notation for 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate?

The canonical SMILES for 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate is COP(=O)([O-])OCCCCCCNC(=O)N1CCc2cc(C(=O)NC(COCCC(=O)NCCCCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)(COCCC(=O)NCCCCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)COCCC(=O)NCCCCCCOC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3NC(C)=O)ccc21.

What is the InChIKey of 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate?

The InChIKey is AWBVTWLJRZKJGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C90H142N9O39P/c1-55(100)95-76-82(133-64(10)109)79(130-61(7)106)70(49-126-58(4)103)136-86(76)123-41-26-18-14-22-36-91-73(112)33-45-120-52-90(98-85(115)68-30-31-69-67(48-68)32-40-99(69)89(116)94-39-25-17-21-29-44-129-139(117,118)119-13,53-121-46-34-74(113)92-37-23-15-19-27-42-124-87-77(96-56(2)101)83(134-65(11)110)80(131-62(8)107)71(137-87)50-127-59(5)104)54-122-47-35-75(114)93-38-24-16-20-28-43-125-88-78(97-57(3)102)84(135-66(12)111)81(132-63(9)108)72(138-88)51-128-60(6)105/h30-31,48,70-72,76-84,86-88H,14-29,32-47,49-54H2,1-13H3,(H,91,112)(H,92,113)(H,93,114)(H,94,116)(H,95,100)(H,96,101)(H,97,102)(H,98,115)(H,117,118)/p-1.

What are the key properties of 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate?

6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate has a molecular weight of 2004.12 g/mol, XLogP of 2.19, 65 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-[[1,3-bis[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]carbamoyl]-2,3-dihydroindole-1-carbonyl]amino]hexyl methyl phosphate is sourced from PubChem (CID 169285119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).