[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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

C93H117Cl2N7O29 — CID 149138680

About [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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 149138680) has the molecular formula C93H117Cl2N7O29 and a molecular weight of 1867.88 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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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: 149138680
• Molecular Formula: C93H117Cl2N7O29
• Molecular Weight: 1867.88 g/mol
• Exact Mass: 1865.73
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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: CCCCCc1ccc(CNC2(C)C[C@H](O[C@@H]3C(O)C(O)[C@@H](CO)O[C@H]3Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](CC)CC(C)C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)C[C@@H]3C(=O)N[C@H](C(=O)N[C@H](OC=O)c5cc(O)c(CNCCCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)C[C@@H](C)[C@H]2O)cc1
• InChI: InChI=1S/C93H117Cl2N7O29/c1-7-9-10-13-45-15-17-46(18-16-45)38-98-93(6)37-53(27-44(5)86(93)121)127-85-83(120)81(118)70(41-104)130-92(85)131-84-68-32-51-33-69(84)129-67-24-21-50(30-59(67)95)77(114)75-90(125)102-91(126-42-105)56-36-62(108)57(39-97-25-12-11-14-61(107)79(116)82(119)80(117)65(111)40-103)78(115)72(56)55-28-48(19-22-60(55)106)54(89(124)101-75)35-64(110)73(51)99-88(123)52(34-71(96)112)31-63(109)74(100-87(122)47(8-2)26-43(3)4)76(113)49-20-23-66(128-68)58(94)29-49/h15-24,28-30,32-33,36,42-44,47,52-54,65,70,73-77,79-83,85-86,91-92,97-98,103-104,106,108,111,113-121H,7-14,25-27,31,34-35,37-41H2,1-6H3,(H2,96,112)(H,99,123)(H,100,122)(H,101,124)(H,102,125)/t44-,47-,52+,53-,54+,65-,70-,73-,74+,75+,76-,77-,79+,80-,81?,82-,83?,85-,86-,91-,92+,93?/m1/s1
• InChIKey: RGBSQAAZVKTGEE-RUOMWYMQSA-N
• XLogP: 5.06
• TPSA: 590.43 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1867.88
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	21
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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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 149138680) is [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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 CCCCCc1ccc(CNC2(C)C[C@H](O[C@@H]3C(O)C(O)[C@@H](CO)O[C@H]3Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](CC)CC(C)C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)C[C@@H]3C(=O)N[C@H](C(=O)N[C@H](OC=O)c5cc(O)c(CNCCCCC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)C[C@@H](C)[C@H]2O)cc1.

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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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 RGBSQAAZVKTGEE-RUOMWYMQSA-N. The full InChI is InChI=1S/C93H117Cl2N7O29/c1-7-9-10-13-45-15-17-46(18-16-45)38-98-93(6)37-53(27-44(5)86(93)121)127-85-83(120)81(118)70(41-104)130-92(85)131-84-68-32-51-33-69(84)129-67-24-21-50(30-59(67)95)77(114)75-90(125)102-91(126-42-105)56-36-62(108)57(39-97-25-12-11-14-61(107)79(116)82(119)80(117)65(111)40-103)78(115)72(56)55-28-48(19-22-60(55)106)54(89(124)101-75)35-64(110)73(51)99-88(123)52(34-71(96)112)31-63(109)74(100-87(122)47(8-2)26-43(3)4)76(113)49-20-23-66(128-68)58(94)29-49/h15-24,28-30,32-33,36,42-44,47,52-54,65,70,73-77,79-83,85-86,91-92,97-98,103-104,106,108,111,113-121H,7-14,25-27,31,34-35,37-41H2,1-6H3,(H2,96,112)(H,99,123)(H,100,122)(H,101,124)(H,102,125)/t44-,47-,52+,53-,54+,65-,70-,73-,74+,75+,76-,77-,79+,80-,81?,82-,83?,85-,86-,91-,92+,93?/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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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 1867.88 g/mol, XLogP of 5.06, 33 rotatable bonds, 21 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)-4,5-dihydroxy-3-[(1R,4R,5R)-4-hydroxy-3,5-dimethyl-3-[(4-pentylphenyl)methylamino]cyclohexyl]oxy-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-[[[(6R,7S,8R,9R)-6,7,8,9,10-pentahydroxy-5-oxodecyl]amino]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 149138680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).