(25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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

C98H128Cl2N9O34+ — CID 158479487

About (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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

(25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 158479487) has the molecular formula C98H128Cl2N9O34+ and a molecular weight of 2047.04 g/mol. Its IUPAC name is (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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: (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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: 158479487
• Molecular Formula: C98H128Cl2N9O34+
• Molecular Weight: 2047.04 g/mol
• Exact Mass: 2044.79
• IUPAC Name: (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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: CCCCCCCC[n+]1ccc(CCC2(C)CC(OC3C(Oc4c5cc6cc4Oc4ccc(cc4Cl)C(O)C4NC(=O)[C@@H](CC(=O)[C@@H]6NC(=O)C(CC(N)=O)CC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@@H](C(=O)NCCCNC(=O)C(O)C(O)C(O[C@H]5OC(CO)C(O)C(O)C5O)C(O)CO)NC4=O)OC(CO)C(O)C3O)OC(C)C2O)cc1
• InChI: InChI=1S/C98H127Cl2N9O34/c1-7-8-9-10-11-12-26-109-27-21-46(22-28-109)20-23-98(5)40-71(136-45(4)89(98)129)141-88-82(125)80(123)69(43-112)140-97(88)143-87-66-34-50-35-67(87)138-65-19-16-49(32-57(65)100)78(121)76-94(134)106-74(93(133)103-24-13-25-104-95(135)84(127)83(126)86(63(118)41-110)142-96-85(128)81(124)79(122)68(42-111)139-96)55-37-52(113)38-60(115)72(55)54-30-47(14-17-59(54)114)53(91(131)108-76)39-62(117)73(50)105-90(130)51(36-70(101)119)33-61(116)75(107-92(132)58(102-6)29-44(2)3)77(120)48-15-18-64(137-66)56(99)31-48/h14-19,21-22,27-28,30-32,34-35,37-38,44-45,51,53,58,63,68-69,71,73-86,88-89,96-97,102,110-112,118,120-129H,7-13,20,23-26,29,33,36,39-43H2,1-6H3,(H10-,101,103,104,105,106,107,108,113,114,115,119,130,131,132,133,134,135)/p+1/t45?,51?,53-,58?,63?,68?,69?,71?,73+,74-,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,88?,89?,96+,97?,98?/m0/s1
• InChIKey: FEOFFYDOHYKWSN-QGTDZAKHSA-O
• XLogP: 0.45
• TPSA: 685.49 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2047.04
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 158479487) is (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 CCCCCCCC[n+]1ccc(CCC2(C)CC(OC3C(Oc4c5cc6cc4Oc4ccc(cc4Cl)C(O)C4NC(=O)[C@@H](CC(=O)[C@@H]6NC(=O)C(CC(N)=O)CC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c6ccc(c(Cl)c6)O5)c5ccc(O)c(c5)-c5c(O)cc(O)cc5[C@@H](C(=O)NCCCNC(=O)C(O)C(O)C(O[C@H]5OC(CO)C(O)C(O)C5O)C(O)CO)NC4=O)OC(CO)C(O)C3O)OC(C)C2O)cc1.

What is the InChIKey of (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 FEOFFYDOHYKWSN-QGTDZAKHSA-O. The full InChI is InChI=1S/C98H127Cl2N9O34/c1-7-8-9-10-11-12-26-109-27-21-46(22-28-109)20-23-98(5)40-71(136-45(4)89(98)129)141-88-82(125)80(123)69(43-112)140-97(88)143-87-66-34-50-35-67(87)138-65-19-16-49(32-57(65)100)78(121)76-94(134)106-74(93(133)103-24-13-25-104-95(135)84(127)83(126)86(63(118)41-110)142-96-85(128)81(124)79(122)68(42-111)139-96)55-37-52(113)38-60(115)72(55)54-30-47(14-17-59(54)114)53(91(131)108-76)39-62(117)73(50)105-90(130)51(36-70(101)119)33-61(116)75(107-92(132)58(102-6)29-44(2)3)77(120)48-15-18-64(137-66)56(99)31-48/h14-19,21-22,27-28,30-32,34-35,37-38,44-45,51,53,58,63,68-69,71,73-86,88-89,96-97,102,110-112,118,120-129H,7-13,20,23-26,29,33,36,39-43H2,1-6H3,(H10-,101,103,104,105,106,107,108,113,114,115,119,130,131,132,133,134,135)/p+1/t45?,51?,53-,58?,63?,68?,69?,71?,73+,74-,75?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,86?,88?,89?,96+,97?,98?/m0/s1.

What are the key properties of (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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?

(25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 2047.04 g/mol, XLogP of 0.45, 35 rotatable bonds, 25 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[4,5-dihydroxy-3-[5-hydroxy-4,6-dimethyl-4-[2-(1-octylpyridin-1-ium-4-yl)ethyl]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-N-[3-[[2,3,5,6-tetrahydroxy-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]propyl]-7,13-dioxa-24,41,43-triazaoctacyclo[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 158479487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).