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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide

C81H92ClN11O24 — CID 123334547

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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (PubChem CID 123334547) has the molecular formula C81H92ClN11O24 and a molecular weight of 1639.13 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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• PubChem CID: 123334547
• Molecular Formula: C81H92ClN11O24
• Molecular Weight: 1639.13 g/mol
• Exact Mass: 1637.60
• 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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
• SMILES: CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCCCNC(=O)c4ccc5ccccc5c4)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2C)C1O
• InChI: InChI=1S/C81H92ClN11O24/c1-34(2)22-48(85-6)73(105)92-63-65(99)40-15-18-52(35(3)23-40)113-54-27-43-28-55(69(54)117-80-70(68(102)67(101)56(33-94)115-80)116-58-32-81(5,84)71(103)36(4)112-58)114-53-19-16-41(26-47(53)82)66(100)64-79(111)91-62(75(107)87-21-9-20-86-72(104)42-13-12-37-10-7-8-11-38(37)24-42)46-29-44(95)30-51(97)59(46)45-25-39(14-17-50(45)96)60(76(108)93-64)90-77(109)61(43)89-74(106)49(31-57(83)98)88-78(63)110/h7-8,10-19,23-30,34,36,48-49,56,58,60-68,70-71,80,85,94-97,99-103H,9,20-22,31-33,84H2,1-6H3,(H2,83,98)(H,86,104)(H,87,107)(H,88,110)(H,89,106)(H,90,109)(H,91,111)(H,92,105)(H,93,108)
• InChIKey: JLCCDLCZEXZJJY-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 551.39 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1639.13
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide (CID 123334547) 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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCCCNC(=O)c4ccc5ccccc5c4)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2C)C1O.

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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide?

The InChIKey is JLCCDLCZEXZJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H92ClN11O24/c1-34(2)22-48(85-6)73(105)92-63-65(99)40-15-18-52(35(3)23-40)113-54-27-43-28-55(69(54)117-80-70(68(102)67(101)56(33-94)115-80)116-58-32-81(5,84)71(103)36(4)112-58)114-53-19-16-41(26-47(53)82)66(100)64-79(111)91-62(75(107)87-21-9-20-86-72(104)42-13-12-37-10-7-8-11-38(37)24-42)46-29-44(95)30-51(97)59(46)45-25-39(14-17-50(45)96)60(76(108)93-64)90-77(109)61(43)89-74(106)49(31-57(83)98)88-78(63)110/h7-8,10-19,23-30,34,36,48-49,56,58,60-68,70-71,80,85,94-97,99-103H,9,20-22,31-33,84H2,1-6H3,(H2,83,98)(H,86,104)(H,87,107)(H,88,110)(H,89,106)(H,90,109)(H,91,111)(H,92,105)(H,93,108).

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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide has a molecular weight of 1639.13 g/mol, XLogP of 1.77, 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-chloro-2,18,32,35,37-pentahydroxy-15-methyl-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-N-[3-(naphthalene-2-carbonylamino)propyl]-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 123334547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).