48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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

C82H89Cl2N11O24 — CID 123306586

About 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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

48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 123306586) has the molecular formula C82H89Cl2N11O24 and a molecular weight of 1683.57 g/mol. Its IUPAC name is 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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: 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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: 123306586
• Molecular Formula: C82H89Cl2N11O24
• Molecular Weight: 1683.57 g/mol
• Exact Mass: 1681.55
• IUPAC Name: 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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: C#Cc1ccc2cc(C(=O)NCCCNC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)Oc6cc5cc(c6OC5OC(CO)C(O)C(O)C5OC5CC(C)(N)C(O)C(C)O5)Oc5ccc(cc5Cl)C4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)ccc2c1
• InChI: InChI=1S/C82H89Cl2N11O24/c1-7-36-9-10-38-23-42(12-11-37(38)22-36)73(106)88-19-8-20-89-76(109)63-46-29-44(97)30-52(99)60(46)45-24-39(13-16-51(45)98)61-77(110)95-65(80(113)93-63)67(102)41-15-18-54(48(84)26-41)116-56-28-43-27-55(70(56)119-81-71(69(104)68(103)57(33-96)117-81)118-59-32-82(5,86)72(105)35(4)114-59)115-53-17-14-40(25-47(53)83)66(101)64(94-74(107)49(87-6)21-34(2)3)79(112)90-50(31-58(85)100)75(108)91-62(43)78(111)92-61/h1,9-18,22-30,34-35,49-50,57,59,61-69,71-72,81,87,96-99,101-105H,8,19-21,31-33,86H2,2-6H3,(H2,85,100)(H,88,106)(H,89,109)(H,90,112)(H,91,108)(H,92,111)(H,93,113)(H,94,107)(H,95,110)
• InChIKey: ZWHIROMPPOESQX-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 551.39 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1683.57
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 123306586) is 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 C#Cc1ccc2cc(C(=O)NCCCNC(=O)C3NC(=O)C4NC(=O)C(NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)Oc6cc5cc(c6OC5OC(CO)C(O)C(O)C5OC5CC(C)(N)C(O)C(C)O5)Oc5ccc(cc5Cl)C4O)c4ccc(O)c(c4)-c4c(O)cc(O)cc43)ccc2c1.

What is the InChIKey of 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 ZWHIROMPPOESQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H89Cl2N11O24/c1-7-36-9-10-38-23-42(12-11-37(38)22-36)73(106)88-19-8-20-89-76(109)63-46-29-44(97)30-52(99)60(46)45-24-39(13-16-51(45)98)61-77(110)95-65(80(113)93-63)67(102)41-15-18-54(48(84)26-41)116-56-28-43-27-55(70(56)119-81-71(69(104)68(103)57(33-96)117-81)118-59-32-82(5,86)72(105)35(4)114-59)115-53-17-14-40(25-47(53)83)66(101)64(94-74(107)49(87-6)21-34(2)3)79(112)90-50(31-58(85)100)75(108)91-62(43)78(111)92-61/h1,9-18,22-30,34-35,49-50,57,59,61-69,71-72,81,87,96-99,101-105H,8,19-21,31-33,86H2,2-6H3,(H2,85,100)(H,88,106)(H,89,109)(H,90,112)(H,91,108)(H,92,111)(H,93,113)(H,94,107)(H,95,110).

What are the key properties of 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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?

48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 1683.57 g/mol, XLogP of 2.09, 18 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-N-[3-[(6-ethynylnaphthalene-2-carbonyl)amino]propyl]-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[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 123306586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).