(1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide

C91H105Cl3N8O29 — CID 162249237

About (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide

(1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide (PubChem CID 162249237) has the molecular formula C91H105Cl3N8O29 and a molecular weight of 1881.23 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide
• PubChem CID: 162249237
• Molecular Formula: C91H105Cl3N8O29
• Molecular Weight: 1881.23 g/mol
• Exact Mass: 1878.61
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide
• 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](C(=O)NCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C91H105Cl3N8O29/c1-6-42(24-39(2)3)84(120)101-72-59(108)28-49(31-67(95)111)85(121)99-70-48-29-64(127-62-20-15-46(74(72)112)26-55(62)93)81(131-90-82(79(117)77(115)66(38-104)129-90)130-68-35-91(5,83(119)40(4)126-68)98-36-41-8-10-43(11-9-41)44-12-17-50(92)18-13-44)65(30-48)128-63-21-16-47(27-56(63)94)75(113)73-88(124)100-71(87(123)96-22-7-23-97-89(125)80(118)78(116)76(114)61(110)37-103)54-32-51(105)33-58(107)69(54)53-25-45(14-19-57(53)106)52(34-60(70)109)86(122)102-73/h8-21,25-27,29-30,32-33,39-40,42,49,52,61,66,68,70-80,82-83,90,98,103-107,110,112-119H,6-7,22-24,28,31,34-38H2,1-5H3,(H2,95,111)(H,96,123)(H,97,125)(H,99,121)(H,100,124)(H,101,120)(H,102,122)/t40?,42-,49+,52+,61-,66-,68+,70-,71+,72+,73+,74-,75-,76-,77?,78+,79?,80-,82-,83-,90?,91?/m1/s1
• InChIKey: BCJOGNYGROOZSV-CWPBEATNSA-N
• XLogP: 3.65
• TPSA: 602.46 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.23
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide (CID 162249237) is (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide 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](C(=O)NCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@H](CO)C(O)C(O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide?

The InChIKey is BCJOGNYGROOZSV-CWPBEATNSA-N. The full InChI is InChI=1S/C91H105Cl3N8O29/c1-6-42(24-39(2)3)84(120)101-72-59(108)28-49(31-67(95)111)85(121)99-70-48-29-64(127-62-20-15-46(74(72)112)26-55(62)93)81(131-90-82(79(117)77(115)66(38-104)129-90)130-68-35-91(5,83(119)40(4)126-68)98-36-41-8-10-43(11-9-41)44-12-17-50(92)18-13-44)65(30-48)128-63-21-16-47(27-56(63)94)75(113)73-88(124)100-71(87(123)96-22-7-23-97-89(125)80(118)78(116)76(114)61(110)37-103)54-32-51(105)33-58(107)69(54)53-25-45(14-19-57(53)106)52(34-60(70)109)86(122)102-73/h8-21,25-27,29-30,32-33,39-40,42,49,52,61,66,68,70-80,82-83,90,98,103-107,110,112-119H,6-7,22-24,28,31,34-38H2,1-5H3,(H2,95,111)(H,96,123)(H,97,125)(H,99,121)(H,100,124)(H,101,120)(H,102,122)/t40?,42-,49+,52+,61-,66-,68+,70-,71+,72+,73+,74-,75-,76-,77?,78+,79?,80-,82-,83-,90?,91?/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide?

(1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide has a molecular weight of 1881.23 g/mol, XLogP of 3.65, 26 rotatable bonds, 22 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,6R)-3-[(2S,5S)-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-N-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]-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-pentadecaene-40-carboxamide is sourced from PubChem (CID 162249237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).