(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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

C82H85Cl2N11O32 — CID 46701332

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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 46701332) has the molecular formula C82H85Cl2N11O32 and a molecular weight of 1807.53 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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: 46701332
• Molecular Formula: C82H85Cl2N11O32
• Molecular Weight: 1807.53 g/mol
• Exact Mass: 1805.47
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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: CC(C)C[C@H](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)(NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C82H85Cl2N11O32/c1-33(2)20-49(93(5)81(115)121-32-36-8-15-42(16-9-36)95(118)119)73(107)90-63-65(101)38-11-18-52(46(83)22-38)123-54-24-40-25-55(69(54)127-79-70(68(104)67(103)56(30-96)125-79)126-58-29-82(4,71(105)34(3)122-58)92-80(114)120-31-35-6-13-41(14-7-35)94(116)117)124-53-19-12-39(23-47(53)84)66(102)64-77(111)89-62(78(112)113)45-26-43(97)27-51(99)59(45)44-21-37(10-17-50(44)98)60(74(108)91-64)88-75(109)61(40)87-72(106)48(28-57(85)100)86-76(63)110/h6-19,21-27,33-34,48-49,56,58,60-68,70-71,79,96-99,101-105H,20,28-32H2,1-5H3,(H2,85,100)(H,86,110)(H,87,106)(H,88,109)(H,89,111)(H,90,107)(H,91,108)(H,92,114)(H,112,113)/t34-,48-,49+,56+,58-,60+,61+,62-,63+,64-,65+,66+,67+,68-,70+,71+,79-,82-/m0/s1
• InChIKey: VAGWWYUUEQMZGG-IBMVLVAVSA-N
• XLogP: 3.94
• TPSA: 646.59 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1807.53
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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 46701332) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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 CC(C)C[C@H](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)(NC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O)N(C)C(=O)OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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 VAGWWYUUEQMZGG-IBMVLVAVSA-N. The full InChI is InChI=1S/C82H85Cl2N11O32/c1-33(2)20-49(93(5)81(115)121-32-36-8-15-42(16-9-36)95(118)119)73(107)90-63-65(101)38-11-18-52(46(83)22-38)123-54-24-40-25-55(69(54)127-79-70(68(104)67(103)56(30-96)125-79)126-58-29-82(4,71(105)34(3)122-58)92-80(114)120-31-35-6-13-41(14-7-35)94(116)117)124-53-19-12-39(23-47(53)84)66(102)64-77(111)89-62(78(112)113)45-26-43(97)27-51(99)59(45)44-21-37(10-17-50(44)98)60(74(108)91-64)88-75(109)61(40)87-72(106)48(28-57(85)100)86-76(63)110/h6-19,21-27,33-34,48-49,56,58,60-68,70-71,79,96-99,101-105H,20,28-32H2,1-5H3,(H2,85,100)(H,86,110)(H,87,106)(H,88,109)(H,89,111)(H,90,107)(H,91,108)(H,92,114)(H,112,113)/t34-,48-,49+,56+,58-,60+,61+,62-,63+,64-,65+,66+,67+,68-,70+,71+,79-,82-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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 1807.53 g/mol, XLogP of 3.94, 20 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[(4-nitrophenyl)methoxycarbonylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2R)-4-methyl-2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]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 46701332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).