(2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C74H86Cl2N10O29 — CID 89002485

About (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 89002485) has the molecular formula C74H86Cl2N10O29 and a molecular weight of 1650.45 g/mol. Its IUPAC name is (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 89002485
• Molecular Formula: C74H86Cl2N10O29
• Molecular Weight: 1650.45 g/mol
• Exact Mass: 1648.49
• IUPAC Name: (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),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)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C=O)[C@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C74H86Cl2N10O29/c1-25(2)13-37(79-6)65(100)85-53-56(94)29-8-11-41(35(75)15-29)109-43-17-31-18-44(62(43)114-73-60(98)59(97)63(46(24-88)112-73)115-72-54(80-27(4)89)58(96)57(95)45(23-87)111-72)110-42-12-9-30(16-36(42)76)61(113-48-22-74(5,78)64(99)26(3)108-48)55-70(105)84-52(71(106)107)34-19-32(90)20-40(92)49(34)33-14-28(7-10-39(33)91)50(67(102)86-55)83-68(103)51(31)82-66(101)38(21-47(77)93)81-69(53)104/h7-12,14-20,23,25-26,37-38,45-46,48,50-61,63-64,72-73,79,88,90-92,94-99H,13,21-22,24,78H2,1-6H3,(H2,77,93)(H,80,89)(H,81,104)(H,82,101)(H,83,103)(H,84,105)(H,85,100)(H,86,102)(H,106,107)/t26-,37+,38-,45+,46+,48-,50+,51+,52+,53+,54-,55?,56+,57-,58+,59+,60+,61+,63+,64-,72-,73-,74-/m0/s1
• InChIKey: JQQZKLXVYPRKGL-FHUADNAYSA-N
• XLogP: -1.72
• TPSA: 615.35 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.45
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 89002485) is (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),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,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),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)N[C@H]2C(=O)N[C@H]3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@](C)(N)[C@@H](O)[C@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C=O)[C@H](O)[C@H](O)[C@@H]3NC(C)=O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is JQQZKLXVYPRKGL-FHUADNAYSA-N. The full InChI is InChI=1S/C74H86Cl2N10O29/c1-25(2)13-37(79-6)65(100)85-53-56(94)29-8-11-41(35(75)15-29)109-43-17-31-18-44(62(43)114-73-60(98)59(97)63(46(24-88)112-73)115-72-54(80-27(4)89)58(96)57(95)45(23-87)111-72)110-42-12-9-30(16-36(42)76)61(113-48-22-74(5,78)64(99)26(3)108-48)55-70(105)84-52(71(106)107)34-19-32(90)20-40(92)49(34)33-14-28(7-10-39(33)91)50(67(102)86-55)83-68(103)51(31)82-66(101)38(21-47(77)93)81-69(53)104/h7-12,14-20,23,25-26,37-38,45-46,48,50-61,63-64,72-73,79,88,90-92,94-99H,13,21-22,24,78H2,1-6H3,(H2,77,93)(H,80,89)(H,81,104)(H,82,101)(H,83,103)(H,84,105)(H,85,100)(H,86,102)(H,106,107)/t26-,37+,38-,45+,46+,48-,50+,51+,52+,53+,54-,55?,56+,57-,58+,59+,60+,61+,63+,64-,72-,73-,74-/m0/s1.

What are the key properties of (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1650.45 g/mol, XLogP of -1.72, 17 rotatable bonds, 21 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,18R,19R,22S,25R,28R,40R)-48-[(2S,3R,4R,5S,6R)-5-[(2R,3S,4R,5R,6S)-3-acetamido-6-formyl-4,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 89002485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).