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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide

C80H92ClN11O24 — CID 123779560

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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide (PubChem CID 123779560) has the molecular formula C80H92ClN11O24 and a molecular weight of 1627.12 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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide
• PubChem CID: 123779560
• Molecular Formula: C80H92ClN11O24
• Molecular Weight: 1627.12 g/mol
• Exact Mass: 1625.60
• 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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide
• SMILES: CCCCC#Cc1ccc(NC(=O)CNC(=O)C2NC(=O)C3NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c5ccc(cc5)Oc5cc4cc(c5OC4OC(CO)C(O)C(O)C4OC4CC(C)(N)C(O)C(C)O4)Oc4ccc(cc4Cl)C3O)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)cc1
• InChI: InChI=1S/C80H92ClN11O24/c1-7-8-9-10-11-37-12-18-42(19-13-37)86-57(98)33-85-74(106)62-46-29-43(94)30-51(96)59(46)45-25-39(16-22-50(45)95)60-75(107)92-64(78(110)90-62)66(100)40-17-23-52(47(81)26-40)113-54-28-41-27-53(69(54)116-79-70(68(102)67(101)55(34-93)114-79)115-58-32-80(5,83)71(103)36(4)111-58)112-44-20-14-38(15-21-44)65(99)63(91-72(104)48(84-6)24-35(2)3)77(109)87-49(31-56(82)97)73(105)88-61(41)76(108)89-60/h12-23,25-30,35-36,48-49,55,58,60-68,70-71,79,84,93-96,99-103H,7-9,24,31-34,83H2,1-6H3,(H2,82,97)(H,85,106)(H,86,98)(H,87,109)(H,88,105)(H,89,108)(H,90,110)(H,91,104)(H,92,107)
• InChIKey: MXJDRPYQNYMGNP-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 551.39 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1627.12
LogP ≤ 5	1.66
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-chloro-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide (CID 123779560) 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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide is CCCCC#Cc1ccc(NC(=O)CNC(=O)C2NC(=O)C3NC(=O)C(NC(=O)C4NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c5ccc(cc5)Oc5cc4cc(c5OC4OC(CO)C(O)C(O)C4OC4CC(C)(N)C(O)C(C)O4)Oc4ccc(cc4Cl)C3O)c3ccc(O)c(c3)-c3c(O)cc(O)cc32)cc1.

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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide?

The InChIKey is MXJDRPYQNYMGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H92ClN11O24/c1-7-8-9-10-11-37-12-18-42(19-13-37)86-57(98)33-85-74(106)62-46-29-43(94)30-51(96)59(46)45-25-39(16-22-50(45)95)60-75(107)92-64(78(110)90-62)66(100)40-17-23-52(47(81)26-40)113-54-28-41-27-53(69(54)116-79-70(68(102)67(101)55(34-93)114-79)115-58-32-80(5,83)71(103)36(4)111-58)112-44-20-14-38(15-21-44)65(99)63(91-72(104)48(84-6)24-35(2)3)77(109)87-49(31-56(82)97)73(105)88-61(41)76(108)89-60/h12-23,25-30,35-36,48-49,55,58,60-68,70-71,79,84,93-96,99-103H,7-9,24,31-34,83H2,1-6H3,(H2,82,97)(H,85,106)(H,86,98)(H,87,109)(H,88,105)(H,89,108)(H,90,110)(H,91,104)(H,92,107).

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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide has a molecular weight of 1627.12 g/mol, XLogP of 1.66, 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-N-[2-(4-hex-1-ynylanilino)-2-oxoethyl]-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-3,5,8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37,49-pentadecaene-40-carboxamide is sourced from PubChem (CID 123779560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).