[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate

C90H117Cl2N7O30 — CID 160517154

About [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate

[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate (PubChem CID 160517154) has the molecular formula C90H117Cl2N7O30 and a molecular weight of 1847.85 g/mol. Its IUPAC name is [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-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-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate
• PubChem CID: 160517154
• Molecular Formula: C90H117Cl2N7O30
• Molecular Weight: 1847.85 g/mol
• Exact Mass: 1845.72
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate
• SMILES: CCCCCCCCCC(=O)NC1(C)C[C@H](O[C@H]2C(Oc3c4cc5cc3Oc3ccc(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)cc5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)C(O)C2O)OC(C)[C@H]1O
• InChI: InChI=1S/C90H117Cl2N7O30/c1-7-9-10-11-12-13-14-18-69(110)99-90(6)37-70(124-43(5)83(90)118)128-82-80(117)78(115)67(40-101)127-89(82)129-81-65-32-48-33-66(81)126-64-24-21-47(30-56(64)92)75(112)73-87(122)98-88(123-41-102)54-36-59(105)50(38-94-25-16-15-17-58(104)76(113)79(116)77(114)62(108)39-100)28-52(54)53-27-45(19-22-57(53)103)51(86(121)97-73)35-61(107)71(48)95-85(120)49(34-68(93)109)31-60(106)72(96-84(119)44(8-2)26-42(3)4)74(111)46-20-23-63(125-65)55(91)29-46/h19-24,27-30,32-33,36,41-44,49,51,62,67,70-80,82-83,88-89,94,100-101,103,105,108,111-118H,7-18,25-26,31,34-35,37-40H2,1-6H3,(H2,93,109)(H,95,120)(H,96,119)(H,97,121)(H,98,122)(H,99,110)/t43?,44-,49+,51+,62-,67-,70+,71-,72+,73+,74-,75-,76+,77-,78?,79-,80?,82-,83-,88-,89?,90?/m1/s1
• InChIKey: ZPFRJKFECPPABX-KAUFVLKZSA-N
• XLogP: 4.42
• TPSA: 596.50 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 31
• Rotatable Bonds: 35
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.85
LogP ≤ 5	4.42
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-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-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-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate (CID 160517154) is [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-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-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-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-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate is CCCCCCCCCC(=O)NC1(C)C[C@H](O[C@H]2C(Oc3c4cc5cc3Oc3ccc(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)cc5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)C(O)C2O)OC(C)[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-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate?

The InChIKey is ZPFRJKFECPPABX-KAUFVLKZSA-N. The full InChI is InChI=1S/C90H117Cl2N7O30/c1-7-9-10-11-12-13-14-18-69(110)99-90(6)37-70(124-43(5)83(90)118)128-82-80(117)78(115)67(40-101)127-89(82)129-81-65-32-48-33-66(81)126-64-24-21-47(30-56(64)92)75(112)73-87(122)98-88(123-41-102)54-36-59(105)50(38-94-25-16-15-17-58(104)76(113)79(116)77(114)62(108)39-100)28-52(54)53-27-45(19-22-57(53)103)51(86(121)97-73)35-61(107)71(48)95-85(120)49(34-68(93)109)31-60(106)72(96-84(119)44(8-2)26-42(3)4)74(111)46-20-23-63(125-65)55(91)29-46/h19-24,27-30,32-33,36,41-44,49,51,62,67,70-80,82-83,88-89,94,100-101,103,105,108,111-118H,7-18,25-26,31,34-35,37-40H2,1-6H3,(H2,93,109)(H,95,120)(H,96,119)(H,97,121)(H,98,122)(H,99,110)/t43?,44-,49+,51+,62-,67-,70+,71-,72+,73+,74-,75-,76+,77-,78?,79-,80?,82-,83-,88-,89?,90?/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-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate?

[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate has a molecular weight of 1847.85 g/mol, XLogP of 4.42, 35 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-[(3R,6R)-3-[(2S,5S)-4-(decanoylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,37-tetrahydroxy-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(39),35,37,46,49-pentadecaen-40-yl] formate is sourced from PubChem (CID 160517154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).