[(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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

C91H104Cl3N7O30 — CID 162231268

About [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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 162231268) has the molecular formula C91H104Cl3N7O30 and a molecular weight of 1882.21 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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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: 162231268
• Molecular Formula: C91H104Cl3N7O30
• Molecular Weight: 1882.21 g/mol
• Exact Mass: 1879.59
• IUPAC Name: [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C91H104Cl3N7O30/c1-6-42(23-39(2)3)84(119)99-71-59(107)27-49(30-67(95)109)85(120)98-70-48-28-63(126-61-19-14-46(73(71)110)25-55(61)93)81(131-90-82(79(116)77(114)66(37-103)129-90)130-68-33-91(5,83(118)40(4)125-68)97-34-41-7-9-43(10-8-41)44-11-16-50(92)17-12-44)64(29-48)127-62-20-15-47(26-56(62)94)74(111)72-87(122)101-88(124-38-104)53-32-58(106)54(35-96-21-22-123-89-80(117)78(115)76(113)65(36-102)128-89)75(112)69(53)52-24-45(13-18-57(52)105)51(31-60(70)108)86(121)100-72/h7-20,24-26,28-29,32,38-40,42,49,51,65-66,68,70-74,76-80,82-83,88-90,96-97,102-103,105-106,110-118H,6,21-23,27,30-31,33-37H2,1-5H3,(H2,95,109)(H,98,120)(H,99,119)(H,100,121)(H,101,122)/t40-,42+,49-,51-,65?,66+,68-,70+,71-,72-,73+,74+,76-,77?,78-,79?,80?,82+,83+,88+,89+,90-,91?/m0/s1
• InChIKey: IHGUCTYXBWFLJC-ZXKDHOFISA-N
• XLogP: 4.62
• TPSA: 580.82 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.21
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	32

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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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 162231268) is [(1S,2R,18R,19R,22S,25R,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,6R)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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 IHGUCTYXBWFLJC-ZXKDHOFISA-N. The full InChI is InChI=1S/C91H104Cl3N7O30/c1-6-42(23-39(2)3)84(119)99-71-59(107)27-49(30-67(95)109)85(120)98-70-48-28-63(126-61-19-14-46(73(71)110)25-55(61)93)81(131-90-82(79(116)77(114)66(37-103)129-90)130-68-33-91(5,83(118)40(4)125-68)97-34-41-7-9-43(10-8-41)44-11-16-50(92)17-12-44)64(29-48)127-62-20-15-47(26-56(62)94)74(111)72-87(122)101-88(124-38-104)53-32-58(106)54(35-96-21-22-123-89-80(117)78(115)76(113)65(36-102)128-89)75(112)69(53)52-24-45(13-18-57(52)105)51(31-60(70)108)86(121)100-72/h7-20,24-26,28-29,32,38-40,42,49,51,65-66,68,70-74,76-80,82-83,88-90,96-97,102-103,105-106,110-118H,6,21-23,27,30-31,33-37H2,1-5H3,(H2,95,109)(H,98,120)(H,99,119)(H,100,121)(H,101,122)/t40-,42+,49-,51-,65?,66+,68-,70+,71-,72-,73+,74+,76-,77?,78-,79?,80?,82+,83+,88+,89+,90-,91?/m0/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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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 1882.21 g/mol, XLogP of 4.62, 25 rotatable bonds, 20 hydrogen bond donors, and 32 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-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-2,18,32,35,37-pentahydroxy-20,23,26,42,44-pentaoxo-36-[[2-[(2R,4S,5R)-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 162231268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).