5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid

C90H109ClN14O28 — CID 156674794

About 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid

5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid (PubChem CID 156674794) has the molecular formula C90H109ClN14O28 and a molecular weight of 1870.38 g/mol. Its IUPAC name is 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid
• PubChem CID: 156674794
• Molecular Formula: C90H109ClN14O28
• Molecular Weight: 1870.38 g/mol
• Exact Mass: 1868.72
• IUPAC Name: 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid
• SMILES: COC1OC(COC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)Cn3nnc4c3-c3ccccc3CN(C(=O)CCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)N(C)C(C(=O)Nc5ccc6[nH]c(C(=O)N7CC(CCl)c8c7cc(OC7OC(CO)C(O)C(O)C7O)c7ccccc87)cc6c5)C(C)C)cc3)C(C)C)c3ccccc3-4)O2)C(O)C(O)C1O
• InChI: InChI=1S/C90H109ClN14O28/c1-42(2)68(99-65(110)28-29-66(111)103-36-46-15-8-9-16-51(46)72-69(54-19-12-13-21-58(54)103)100-101-105(72)38-61(109)73(112)80-70(94-44(5)107)60(108)34-90(133-80,87(123)124)129-41-64-75(114)77(116)78(117)85(127-7)132-64)82(120)98-56(20-14-30-93-88(92)125)81(119)95-49-24-22-45(23-25-49)40-128-89(126)102(6)71(43(3)4)83(121)96-50-26-27-55-47(31-50)32-57(97-55)84(122)104-37-48(35-91)67-53-18-11-10-17-52(53)62(33-59(67)104)130-86-79(118)76(115)74(113)63(39-106)131-86/h8-13,15-19,21-27,31-33,42-43,48,56,60-61,63-64,68,70-71,73-80,85-86,97,106,108-109,112-118H,14,20,28-30,34-41H2,1-7H3,(H,94,107)(H,95,119)(H,96,121)(H,98,120)(H,99,110)(H,123,124)(H3,92,93,125)
• InChIKey: HLWDJOJRZRLNNB-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 612.26 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.38
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid (CID 156674794) is 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid is COC1OC(COC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)Cn3nnc4c3-c3ccccc3CN(C(=O)CCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc3ccc(COC(=O)N(C)C(C(=O)Nc5ccc6[nH]c(C(=O)N7CC(CCl)c8c7cc(OC7OC(CO)C(O)C(O)C7O)c7ccccc87)cc6c5)C(C)C)cc3)C(C)C)c3ccccc3-4)O2)C(O)C(O)C1O.

What is the InChIKey of 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid?

The InChIKey is HLWDJOJRZRLNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H109ClN14O28/c1-42(2)68(99-65(110)28-29-66(111)103-36-46-15-8-9-16-51(46)72-69(54-19-12-13-21-58(54)103)100-101-105(72)38-61(109)73(112)80-70(94-44(5)107)60(108)34-90(133-80,87(123)124)129-41-64-75(114)77(116)78(117)85(127-7)132-64)82(120)98-56(20-14-30-93-88(92)125)81(119)95-49-24-22-45(23-25-49)40-128-89(126)102(6)71(43(3)4)83(121)96-50-26-27-55-47(31-50)32-57(97-55)84(122)104-37-48(35-91)67-53-18-11-10-17-52(53)62(33-59(67)104)130-86-79(118)76(115)74(113)63(39-106)131-86/h8-13,15-19,21-27,31-33,42-43,48,56,60-61,63-64,68,70-71,73-80,85-86,97,106,108-109,112-118H,14,20,28-30,34-41H2,1-7H3,(H,94,107)(H,95,119)(H,96,121)(H,98,120)(H,99,110)(H,123,124)(H3,92,93,125).

What are the key properties of 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid?

5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid has a molecular weight of 1870.38 g/mol, XLogP of 1.61, 34 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-6-[3-[13-[4-[[1-[[5-(carbamoylamino)-1-[4-[[[1-[[2-[1-(chloromethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2-dihydrobenzo[e]indole-3-carbonyl]-1H-indol-5-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamoyl]oxymethyl]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]-1,2-dihydroxypropyl]-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 156674794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).