[2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate

C93H108Cl3N9O28 — CID 161447883

About [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate

[2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate (PubChem CID 161447883) has the molecular formula C93H108Cl3N9O28 and a molecular weight of 1906.28 g/mol. Its IUPAC name is [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate.

Molecular Properties

• Compound Name: [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
• PubChem CID: 161447883
• Molecular Formula: C93H108Cl3N9O28
• Molecular Weight: 1906.28 g/mol
• Exact Mass: 1903.64
• IUPAC Name: [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate
• SMILES: CCC(CC(C)O)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)NC(C(=O)NC(C(=O)OCC(=O)NCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C93H108Cl3N9O28/c1-7-45(25-41(2)107)86(120)104-76-62(111)29-52(32-69(98)113)87(121)102-74-51-30-66(128-64-21-16-49(78(76)115)27-58(64)95)82(133-91-83(80(117)79(116)68(39-106)130-91)132-72-37-93(6,85(119)43(4)127-72)101-38-44-9-11-46(12-10-44)47-13-18-53(94)19-14-47)67(31-51)129-65-22-17-50(28-59(65)96)81(131-71-36-92(5,99)84(118)42(3)126-71)77-89(123)103-75(90(124)125-40-70(114)100-24-8-23-97)57-33-54(108)34-61(110)73(57)56-26-48(15-20-60(56)109)55(35-63(74)112)88(122)105-77/h9-22,26-28,30-31,33-34,41-43,45,52,55,68,71-72,74-81,83-85,91,101,106-110,115-119H,7-8,23-25,29,32,35-40,97,99H2,1-6H3,(H2,98,113)(H,100,114)(H,102,121)(H,103,123)(H,104,120)(H,105,122)
• InChIKey: KUKZBYWOGNBXNB-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 589.24 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1906.28
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The IUPAC name of [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate (CID 161447883) is [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate.

What is the SMILES notation for [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The canonical SMILES for [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate is CCC(CC(C)O)C(=O)NC1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)NC(C(=O)NC(C(=O)OCC(=O)NCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

The InChIKey is KUKZBYWOGNBXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H108Cl3N9O28/c1-7-45(25-41(2)107)86(120)104-76-62(111)29-52(32-69(98)113)87(121)102-74-51-30-66(128-64-21-16-49(78(76)115)27-58(64)95)82(133-91-83(80(117)79(116)68(39-106)130-91)132-72-37-93(6,85(119)43(4)127-72)101-38-44-9-11-46(12-10-44)47-13-18-53(94)19-14-47)67(31-51)129-65-22-17-50(28-59(65)96)81(131-71-36-92(5,99)84(118)42(3)126-71)77-89(123)103-75(90(124)125-40-70(114)100-24-8-23-97)57-33-54(108)34-61(110)73(57)56-26-48(15-20-60(56)109)55(35-63(74)112)88(122)105-77/h9-22,26-28,30-31,33-34,41-43,45,52,55,68,71-72,74-81,83-85,91,101,106-110,115-119H,7-8,23-25,29,32,35-40,97,99H2,1-6H3,(H2,98,113)(H,100,114)(H,102,121)(H,103,123)(H,104,120)(H,105,122).

What are the key properties of [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate?

[2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate has a molecular weight of 1906.28 g/mol, XLogP of 5.56, 24 rotatable bonds, 19 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-aminopropylamino)-2-oxoethyl] 2-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[(2-ethyl-4-hydroxypentanoyl)amino]-18,32,35,37-tetrahydroxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylate is sourced from PubChem (CID 161447883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).