(1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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

C82H83Cl2N9O26S — CID 89208511

About (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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

(1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 89208511) has the molecular formula C82H83Cl2N9O26S and a molecular weight of 1713.58 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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: (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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: 89208511
• Molecular Formula: C82H83Cl2N9O26S
• Molecular Weight: 1713.58 g/mol
• Exact Mass: 1711.45
• IUPAC Name: (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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)NC3C(=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(c3OC2OC(COS(=O)(=O)c3cc4ccc5cccc6ccc(c3)c4c56)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C82H83Cl2N9O26S/c1-32(2)19-48(87-5)74(103)92-65-67(98)39-14-17-52(46(83)23-39)115-54-25-41-26-55(71(54)119-81-72(118-58-30-82(4,86)73(102)33(3)114-58)70(101)69(100)56(117-81)31-113-120(111,112)43-20-36-11-9-34-7-6-8-35-10-12-37(21-43)60(36)59(34)35)116-53-18-15-40(24-47(53)84)68(99)66-79(108)91-64(80(109)110)45-27-42(94)28-51(96)61(45)44-22-38(13-16-50(44)95)62(76(105)93-66)90-77(106)63(41)89-75(104)49(29-57(85)97)88-78(65)107/h6-18,20-28,32-33,48-49,56,58,62-70,72-73,81,87,94-96,98-102H,19,29-31,86H2,1-5H3,(H2,85,97)(H,88,107)(H,89,104)(H,90,106)(H,91,108)(H,92,103)(H,93,105)(H,109,110)/t33?,48-,49-,56?,58?,62?,63?,64+,65+,66-,67+,68+,69?,70?,72?,73?,81?,82?/m0/s1
• InChIKey: IZGPPTILKYIXTN-MFSSDYFQSA-N
• XLogP: 4.42
• TPSA: 553.63 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1713.58
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 89208511) is (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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)NC3C(=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(c3OC2OC(COS(=O)(=O)c3cc4ccc5cccc6ccc(c3)c4c56)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 IZGPPTILKYIXTN-MFSSDYFQSA-N. The full InChI is InChI=1S/C82H83Cl2N9O26S/c1-32(2)19-48(87-5)74(103)92-65-67(98)39-14-17-52(46(83)23-39)115-54-25-41-26-55(71(54)119-81-72(118-58-30-82(4,86)73(102)33(3)114-58)70(101)69(100)56(117-81)31-113-120(111,112)43-20-36-11-9-34-7-6-8-35-10-12-37(21-43)60(36)59(34)35)116-53-18-15-40(24-47(53)84)68(99)66-79(108)91-64(80(109)110)45-27-42(94)28-51(96)61(45)44-22-38(13-16-50(44)95)62(76(105)93-66)90-77(106)63(41)89-75(104)49(29-57(85)97)88-78(65)107/h6-18,20-28,32-33,48-49,56,58,62-70,72-73,81,87,94-96,98-102H,19,29-31,86H2,1-5H3,(H2,85,97)(H,88,107)(H,89,104)(H,90,106)(H,91,108)(H,92,103)(H,93,105)(H,109,110)/t33?,48-,49-,56?,58?,62?,63?,64+,65+,66-,67+,68+,69?,70?,72?,73?,81?,82?/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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?

(1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 1713.58 g/mol, XLogP of 4.42, 16 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,40R)-48-[3-(4-amino-5-hydroxy-4,6-dimethyloxan-2-yl)oxy-4,5-dihydroxy-6-(pyren-2-ylsulfonyloxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 89208511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).