(2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide

C82H89Cl3N6O22 — CID 159439220

About (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide

(2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide (PubChem CID 159439220) has the molecular formula C82H89Cl3N6O22 and a molecular weight of 1616.99 g/mol. Its IUPAC name is (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide
• PubChem CID: 159439220
• Molecular Formula: C82H89Cl3N6O22
• Molecular Weight: 1616.99 g/mol
• Exact Mass: 1614.51
• IUPAC Name: (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide
• SMILES: [H]/N=C1/C[C@@H]2C(=O)C[C@H](C(=O)N[C@H](CO)c3cc(O)cc(O)c3-c3cc2ccc3O)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)[C@H](O)[C@H]2O[C@H]2CC(C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@H](C)CC(C)C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H]13
• InChI: InChI=1S/C82H89Cl3N6O22/c1-36(2)20-37(3)78(105)91-70-60(98)24-46(27-66(87)99)79(106)90-69-45-25-63(109-61-18-13-43(22-53(61)84)71(100)52-31-58(96)49(30-55(69)86)42-12-17-57(95)51(21-42)68-50(28-48(94)29-59(68)97)56(34-92)89-80(52)107)75(64(26-45)110-62-19-14-44(72(70)101)23-54(62)85)113-81-76(74(103)73(102)65(35-93)111-81)112-67-32-82(5,77(104)38(4)108-67)88-33-39-6-8-40(9-7-39)41-10-15-47(83)16-11-41/h6-19,21-23,25-26,28-29,36-38,46,49,52,56,65,67,69-74,76-77,81,86,88,92-95,97,100-104H,20,24,27,30-35H2,1-5H3,(H2,87,99)(H,89,107)(H,90,106)(H,91,105)/b86-55-/t37-,38+,46+,49+,52+,56-,65?,67+,69-,70+,71-,72-,73?,74+,76-,77-,81?,82?/m1/s1
• InChIKey: VFMRMKBXHPGOMI-DWMSDNBISA-N
• XLogP: 8.73
• TPSA: 458.09 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1616.99
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide?

The IUPAC name of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide (CID 159439220) is (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide.

What is the SMILES notation for (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide?

The canonical SMILES for (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide is [H]/N=C1/C[C@@H]2C(=O)C[C@H](C(=O)N[C@H](CO)c3cc(O)cc(O)c3-c3cc2ccc3O)[C@H](O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)[C@H](O)[C@H]2O[C@H]2CC(C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@@H](O)[C@@H](NC(=O)[C@H](C)CC(C)C)C(=O)C[C@@H](CC(N)=O)C(=O)N[C@@H]13.

What is the InChIKey of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide?

The InChIKey is VFMRMKBXHPGOMI-DWMSDNBISA-N. The full InChI is InChI=1S/C82H89Cl3N6O22/c1-36(2)20-37(3)78(105)91-70-60(98)24-46(27-66(87)99)79(106)90-69-45-25-63(109-61-18-13-43(22-53(61)84)71(100)52-31-58(96)49(30-55(69)86)42-12-17-57(95)51(21-42)68-50(28-48(94)29-59(68)97)56(34-92)89-80(52)107)75(64(26-45)110-62-19-14-44(72(70)101)23-54(62)85)113-81-76(74(103)73(102)65(35-93)111-81)112-67-32-82(5,77(104)38(4)108-67)88-33-39-6-8-40(9-7-39)41-10-15-47(83)16-11-41/h6-19,21-23,25-26,28-29,36-38,46,49,52,56,65,67,69-74,76-77,81,86,88,92-95,97,100-104H,20,24,27,30-35H2,1-5H3,(H2,87,99)(H,89,107)(H,90,106)(H,91,105)/b86-55-/t37-,38+,46+,49+,52+,56-,65?,67+,69-,70+,71-,72-,73?,74+,76-,77-,81?,82?/m1/s1.

What are the key properties of (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide?

(2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide has a molecular weight of 1616.99 g/mol, XLogP of 8.73, 16 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-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-2,18,32,35,37-pentahydroxy-40-(hydroxymethyl)-26-imino-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazaoctacyclo[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-19-yl]-2,4-dimethylpentanamide is sourced from PubChem (CID 159439220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).