3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium

C90H102Cl2N11O25+ — CID 171353511

About 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium

3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium (PubChem CID 171353511) has the molecular formula C90H102Cl2N11O25+ and a molecular weight of 1808.76 g/mol. Its IUPAC name is 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium.

Molecular Properties

• Compound Name: 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium
• PubChem CID: 171353511
• Molecular Formula: C90H102Cl2N11O25+
• Molecular Weight: 1808.76 g/mol
• Exact Mass: 1806.64
• IUPAC Name: 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(C(=O)NCCC[N+](C)(C)Cc4cccc5ccccc45)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C90H101Cl2N11O25/c1-41(2)28-57(94-5)82(115)101-72-74(109)47-21-24-61(55(91)30-47)124-63-32-50-33-64(78(63)128-89-79(77(112)76(111)65(40-104)126-89)127-67-37-90(4,80(113)42(3)123-67)96-38-43-16-18-45(19-17-43)81(114)95-26-11-27-103(6,7)39-49-14-10-13-44-12-8-9-15-52(44)49)125-62-25-22-48(31-56(62)92)75(110)73-87(120)100-71(88(121)122)54-34-51(105)35-60(107)68(54)53-29-46(20-23-59(53)106)69(84(117)102-73)99-85(118)70(50)98-83(116)58(36-66(93)108)97-86(72)119/h8-10,12-25,29-35,41-42,57-58,65,67,69-77,79-80,89,94,96,104,109-113H,11,26-28,36-40H2,1-7H3,(H12-,93,95,97,98,99,100,101,102,105,106,107,108,114,115,116,117,118,119,120,121,122)/p+1/t42-,57+,58-,65+,67-,69+,70+,71-,72+,73-,74+,75+,76+,77-,79+,80+,89-,90-/m0/s1
• InChIKey: HOFJEMDEZMDRQP-LLROVCCWSA-O
• XLogP: 4.49
• TPSA: 545.60 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.76
LogP ≤ 5	4.49
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium?

The IUPAC name of 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium (CID 171353511) is 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium.

What is the SMILES notation for 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium?

The canonical SMILES for 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(C(=O)NCCC[N+](C)(C)Cc4cccc5ccccc45)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium?

The InChIKey is HOFJEMDEZMDRQP-LLROVCCWSA-O. The full InChI is InChI=1S/C90H101Cl2N11O25/c1-41(2)28-57(94-5)82(115)101-72-74(109)47-21-24-61(55(91)30-47)124-63-32-50-33-64(78(63)128-89-79(77(112)76(111)65(40-104)126-89)127-67-37-90(4,80(113)42(3)123-67)96-38-43-16-18-45(19-17-43)81(114)95-26-11-27-103(6,7)39-49-14-10-13-44-12-8-9-15-52(44)49)125-62-25-22-48(31-56(62)92)75(110)73-87(120)100-71(88(121)122)54-34-51(105)35-60(107)68(54)53-29-46(20-23-59(53)106)69(84(117)102-73)99-85(118)70(50)98-83(116)58(36-66(93)108)97-86(72)119/h8-10,12-25,29-35,41-42,57-58,65,67,69-77,79-80,89,94,96,104,109-113H,11,26-28,36-40H2,1-7H3,(H12-,93,95,97,98,99,100,101,102,105,106,107,108,114,115,116,117,118,119,120,121,122)/p+1/t42-,57+,58-,65+,67-,69+,70+,71-,72+,73-,74+,75+,76+,77-,79+,80+,89-,90-/m0/s1.

What are the key properties of 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium?

3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium has a molecular weight of 1808.76 g/mol, XLogP of 4.49, 23 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[[(2S,3S,4S,6S)-6-[(2S,3R,4S,5S,6R)-2-[[(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-40-carboxy-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2R)-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-pentadecaen-48-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl]amino]methyl]benzoyl]amino]propyl-dimethyl-(naphthalen-1-ylmethyl)azanium is sourced from PubChem (CID 171353511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).