(2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid

C70H78Cl2N12O24S — CID 135537074

About (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid

(2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid (PubChem CID 135537074) has the molecular formula C70H78Cl2N12O24S and a molecular weight of 1574.43 g/mol. Its IUPAC name is (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid
• PubChem CID: 135537074
• Molecular Formula: C70H78Cl2N12O24S
• Molecular Weight: 1574.43 g/mol
• Exact Mass: 1572.43
• IUPAC Name: (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)NC(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](CSc3nnc(C)c(=O)[nH]3)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C70H78Cl2N12O24S/c1-24(2)13-36(75-6)61(95)80-51-53(89)28-8-11-40(34(71)15-28)104-42-17-30-18-43(57(42)108-68-58(107-46-22-70(5,74)59(93)26(4)103-46)56(92)55(91)44(106-68)23-109-69-82-60(94)25(3)83-84-69)105-41-12-9-29(16-35(41)72)54(90)52-66(100)79-50(67(101)102)33-19-31(85)20-39(87)47(33)32-14-27(7-10-38(32)86)48(63(97)81-52)78-64(98)49(30)77-62(96)37(21-45(73)88)76-65(51)99/h7-12,14-20,24,26,36-37,44,46,48-56,58-59,68,75,85-87,89-93H,13,21-23,74H2,1-6H3,(H2,73,88)(H,76,99)(H,77,96)(H,78,98)(H,79,100)(H,80,95)(H,81,97)(H,101,102)(H,82,84,94)/t26-,36+,37-,44+,46-,48+,49?,50-,51+,52?,53+,54+,55+,56-,58+,59+,68-,70-/m0/s1
• InChIKey: AXLHCQYTASGFBI-AKUKBQFUSA-N
• XLogP: 0.69
• TPSA: 568.90 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1574.43
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid?

The IUPAC name of (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid (CID 135537074) is (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid?

The canonical SMILES for (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@H]3C(=O)NC(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](CSc3nnc(C)c(=O)[nH]3)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid?

The InChIKey is AXLHCQYTASGFBI-AKUKBQFUSA-N. The full InChI is InChI=1S/C70H78Cl2N12O24S/c1-24(2)13-36(75-6)61(95)80-51-53(89)28-8-11-40(34(71)15-28)104-42-17-30-18-43(57(42)108-68-58(107-46-22-70(5,74)59(93)26(4)103-46)56(92)55(91)44(106-68)23-109-69-82-60(94)25(3)83-84-69)105-41-12-9-29(16-35(41)72)54(90)52-66(100)79-50(67(101)102)33-19-31(85)20-39(87)47(33)32-14-27(7-10-38(32)86)48(63(97)81-52)78-64(98)49(30)77-62(96)37(21-45(73)88)76-65(51)99/h7-12,14-20,24,26,36-37,44,46,48-56,58-59,68,75,85-87,89-93H,13,21-23,74H2,1-6H3,(H2,73,88)(H,76,99)(H,77,96)(H,78,98)(H,79,100)(H,80,95)(H,81,97)(H,101,102)(H,82,84,94)/t26-,36+,37-,44+,46-,48+,49?,50-,51+,52?,53+,54+,55+,56-,58+,59+,68-,70-/m0/s1.

What are the key properties of (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid?

(2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid has a molecular weight of 1574.43 g/mol, XLogP of 0.69, 15 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,18R,19R,22S,28R,40S)-48-[(2S,3R,4S,5S,6S)-3-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-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-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 135537074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).