N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

C83H89Cl3N6O21 — CID 157268572

About N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide

N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide (PubChem CID 157268572) has the molecular formula C83H89Cl3N6O21 and a molecular weight of 1613.00 g/mol. Its IUPAC name is N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide.

Molecular Properties

• Compound Name: N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide
• PubChem CID: 157268572
• Molecular Formula: C83H89Cl3N6O21
• Molecular Weight: 1613.00 g/mol
• Exact Mass: 1610.51
• IUPAC Name: N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide
• SMILES: C=C1CC2C(=O)CC(C(=O)NCc3cc(O)cc4c3-c3cc2ccc3C4(O)O)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)C(O)C(C)O2)Oc2ccc(cc2Cl)C(O)C(NC(=O)C(CC(C)C)NC)C(=O)CC(CC(N)=O)C(=O)NC13
• InChI: InChI=1S/C83H89Cl3N6O21/c1-37(2)21-58(88-6)80(105)92-70-60(96)27-47(30-66(87)97)78(103)91-69-38(3)22-51-43-13-18-54-52(24-43)68-48(23-50(94)31-55(68)83(54,106)107)35-89-79(104)53(32-59(51)95)71(98)44-14-19-61(56(85)25-44)109-63-28-46(69)29-64(110-62-20-15-45(72(70)99)26-57(62)86)75(63)113-81-76(74(101)73(100)65(36-93)111-81)112-67-33-82(5,77(102)39(4)108-67)90-34-40-7-9-41(10-8-40)42-11-16-49(84)17-12-42/h7-20,23-26,28-29,31,37,39,47,51,53,58,65,67,69-74,76-77,81,88,90,93-94,98-102,106-107H,3,21-22,27,30,32-36H2,1-2,4-6H3,(H2,87,97)(H,89,104)(H,91,103)(H,92,105)
• InChIKey: VPLBCHSEMYFZHY-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 426.04 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1613.00
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The IUPAC name of N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide (CID 157268572) is N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide.

What is the SMILES notation for N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The canonical SMILES for N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide is C=C1CC2C(=O)CC(C(=O)NCc3cc(O)cc4c3-c3cc2ccc3C4(O)O)C(O)c2ccc(c(Cl)c2)Oc2cc3cc(c2OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc4ccc(-c5ccc(Cl)cc5)cc4)C(O)C(C)O2)Oc2ccc(cc2Cl)C(O)C(NC(=O)C(CC(C)C)NC)C(=O)CC(CC(N)=O)C(=O)NC13.

What is the InChIKey of N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

The InChIKey is VPLBCHSEMYFZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H89Cl3N6O21/c1-37(2)21-58(88-6)80(105)92-70-60(96)27-47(30-66(87)97)78(103)91-69-38(3)22-51-43-13-18-54-52(24-43)68-48(23-50(94)31-55(68)83(54,106)107)35-89-79(104)53(32-59(51)95)71(98)44-14-19-61(56(85)25-44)109-63-28-46(69)29-64(110-62-20-15-45(72(70)99)26-57(62)86)75(63)113-81-76(74(101)73(100)65(36-93)111-81)112-67-33-82(5,77(102)39(4)108-67)90-34-40-7-9-41(10-8-40)42-11-16-49(84)17-12-42/h7-20,23-26,28-29,31,37,39,47,51,53,58,65,67,69-74,76-77,81,88,90,93-94,98-102,106-107H,3,21-22,27,30,32-36H2,1-2,4-6H3,(H2,87,97)(H,89,104)(H,91,103)(H,92,105).

What are the key properties of N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide?

N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide has a molecular weight of 1613.00 g/mol, XLogP of 7.77, 16 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[22-(2-amino-2-oxoethyl)-5,15-dichloro-49-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,37,45,45-pentahydroxy-26-methylidene-20,23,42,44-tetraoxo-7,13-dioxa-24,41-diazanonacyclo[26.14.2.23,6.214,17.18,12.129,33.132,35.010,25.034,39]henpentaconta-3,5,8(49),9,11,14,16,29(46),30,32,34(39),35,37,47,50-pentadecaen-19-yl]-4-methyl-2-(methylamino)pentanamide is sourced from PubChem (CID 157268572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).