[(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

C90H111Cl2N7O29 — CID 157193245

About [(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 157193245) has the molecular formula C90H111Cl2N7O29 and a molecular weight of 1825.80 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: 157193245
• Molecular Formula: C90H111Cl2N7O29
• Molecular Weight: 1825.80 g/mol
• Exact Mass: 1823.68
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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: CCc1ccc(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/C90H111Cl2N7O29/c1-7-42-12-14-43(15-13-42)35-95-90(6)34-50(24-41(5)83(90)118)124-82-80(117)78(115)67(38-101)127-89(82)128-81-65-29-48-30-66(81)126-64-21-18-47(27-56(64)92)74(111)72-87(122)99-88(123-39-102)53-33-59(105)54(36-94-22-10-9-11-58(104)76(113)79(116)77(114)62(108)37-100)75(112)69(53)52-25-45(16-19-57(52)103)51(86(121)98-72)32-61(107)70(48)96-85(120)49(31-68(93)109)28-60(106)71(97-84(119)44(8-2)23-40(3)4)73(110)46-17-20-63(125-65)55(91)26-46/h12-21,25-27,29-30,33,39-41,44,49-51,62,67,70-74,76-80,82-83,88-89,94-95,100-101,103,105,108,110-118H,7-11,22-24,28,31-32,34-38H2,1-6H3,(H2,93,109)(H,96,120)(H,97,119)(H,98,121)(H,99,122)/t41-,44-,49+,50-,51-,62-,67-,70-,71+,72+,73-,74-,76+,77-,78?,79-,80?,82-,83-,88-,89+,90?/m1/s1
• InChIKey: APYFHTAEQVPZGJ-QDSXXQRZSA-N
• XLogP: 3.89
• TPSA: 590.43 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1825.80
LogP ≤ 5	3.89
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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 157193245) is [(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 CCc1ccc(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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 APYFHTAEQVPZGJ-QDSXXQRZSA-N. The full InChI is InChI=1S/C90H111Cl2N7O29/c1-7-42-12-14-43(15-13-42)35-95-90(6)34-50(24-41(5)83(90)118)124-82-80(117)78(115)67(38-101)127-89(82)128-81-65-29-48-30-66(81)126-64-21-18-47(27-56(64)92)74(111)72-87(122)99-88(123-39-102)53-33-59(105)54(36-94-22-10-9-11-58(104)76(113)79(116)77(114)62(108)37-100)75(112)69(53)52-25-45(16-19-57(52)103)51(86(121)98-72)32-61(107)70(48)96-85(120)49(31-68(93)109)28-60(106)71(97-84(119)44(8-2)23-40(3)4)73(110)46-17-20-63(125-65)55(91)26-46/h12-21,25-27,29-30,33,39-41,44,49-51,62,67,70-74,76-80,82-83,88-89,94-95,100-101,103,105,108,110-118H,7-11,22-24,28,31-32,34-38H2,1-6H3,(H2,93,109)(H,96,120)(H,97,119)(H,98,121)(H,99,122)/t41-,44-,49+,50-,51-,62-,67-,70-,71+,72+,73-,74-,76+,77-,78?,79-,80?,82-,83-,88-,89+,90?/m1/s1.

What are the key properties of [(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 1825.80 g/mol, XLogP of 3.89, 30 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,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-48-[(2S,3R,6R)-3-[(1R,4R,5R)-3-[(4-ethylphenyl)methylamino]-4-hydroxy-3,5-dimethylcyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 157193245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).