[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate

C92H106Cl3N7O29 — CID 158642343

About [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate

[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate (PubChem CID 158642343) has the molecular formula C92H106Cl3N7O29 and a molecular weight of 1880.24 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate.

Molecular Properties

• Compound Name: [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate
• PubChem CID: 158642343
• Molecular Formula: C92H106Cl3N7O29
• Molecular Weight: 1880.24 g/mol
• Exact Mass: 1877.61
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate
• SMILES: CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@@H]3C(=O)N[C@H](C(=O)N[C@H](OC=O)c4cc(O)c(CNCCO[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O[C@@H]2C[C@@H](C)[C@@H](O)C(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C92H106Cl3N7O29/c1-6-43(23-40(2)3)85(120)100-72-61(108)28-50(31-69(96)110)86(121)99-71-49-29-65(127-63-19-14-47(74(72)111)26-57(63)94)82(131-91-83(80(117)78(115)68(38-104)130-91)126-52-24-41(4)84(119)92(5,34-52)98-35-42-7-9-44(10-8-42)45-11-16-51(93)17-12-45)66(30-49)128-64-20-15-48(27-58(64)95)75(112)73-88(123)102-89(125-39-105)55-33-60(107)56(36-97-21-22-124-90-81(118)79(116)77(114)67(37-103)129-90)76(113)70(55)54-25-46(13-18-59(54)106)53(32-62(71)109)87(122)101-73/h7-20,25-27,29-30,33,39-41,43,50,52-53,67-68,71-75,77-81,83-84,89-91,97-98,103-104,106-107,111-119H,6,21-24,28,31-32,34-38H2,1-5H3,(H2,96,110)(H,99,121)(H,100,120)(H,101,122)(H,102,123)/t41-,43-,50+,52-,53+,67?,68-,71-,72+,73+,74-,75-,77-,78?,79+,80?,81?,83-,84-,89-,90+,91+,92?/m1/s1
• InChIKey: IANVQDOWTIPBLG-WEUCBKPESA-N
• XLogP: 5.29
• TPSA: 571.59 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1880.24
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate?

The IUPAC name of [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate (CID 158642343) is [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate.

What is the SMILES notation for [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate?

The canonical SMILES for [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate is CC[C@H](CC(C)C)C(=O)N[C@H]1C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@@H]3C(=O)N[C@H](C(=O)N[C@H](OC=O)c4cc(O)c(CNCCO[C@H]5OC(CO)[C@@H](O)[C@H](O)C5O)c(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)C(O)C(O)[C@H]2O[C@@H]2C[C@@H](C)[C@@H](O)C(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate?

The InChIKey is IANVQDOWTIPBLG-WEUCBKPESA-N. The full InChI is InChI=1S/C92H106Cl3N7O29/c1-6-43(23-40(2)3)85(120)100-72-61(108)28-50(31-69(96)110)86(121)99-71-49-29-65(127-63-19-14-47(74(72)111)26-57(63)94)82(131-91-83(80(117)78(115)68(38-104)130-91)126-52-24-41(4)84(119)92(5,34-52)98-35-42-7-9-44(10-8-42)45-11-16-51(93)17-12-45)66(30-49)128-64-20-15-48(27-58(64)95)75(112)73-88(123)102-89(125-39-105)55-33-60(107)56(36-97-21-22-124-90-81(118)79(116)77(114)67(37-103)129-90)76(113)70(55)54-25-46(13-18-59(54)106)53(32-62(71)109)87(122)101-73/h7-20,25-27,29-30,33,39-41,43,50,52-53,67-68,71-75,77-81,83-84,89-91,97-98,103-104,106-107,111-119H,6,21-24,28,31-32,34-38H2,1-5H3,(H2,96,110)(H,99,121)(H,100,120)(H,101,122)(H,102,123)/t41-,43-,50+,52-,53+,67?,68-,71-,72+,73+,74-,75-,77-,78?,79+,80?,81?,83-,84-,89-,90+,91+,92?/m1/s1.

What are the key properties of [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate?

[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate has a molecular weight of 1880.24 g/mol, XLogP of 5.29, 25 rotatable bonds, 20 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[[4-(4-chlorophenyl)phenyl]methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]-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(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaen-40-yl] formate is sourced from PubChem (CID 158642343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).