N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide

C93H104Cl2N12O31 — CID 140556693

About N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide

N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide (PubChem CID 140556693) has the molecular formula C93H104Cl2N12O31 and a molecular weight of 1956.81 g/mol. Its IUPAC name is N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide
• PubChem CID: 140556693
• Molecular Formula: C93H104Cl2N12O31
• Molecular Weight: 1956.81 g/mol
• Exact Mass: 1954.63
• IUPAC Name: N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide
• SMILES: CN[C@H](CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)N[C@H](C(=O)N[C@@H](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](CNCc4cccc(NC(=O)c5ccc(C)c(OCc6ccccc6)c5[N+](=O)[O-])c4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C93H104Cl2N12O31/c1-38(2)23-54(98-6)85(122)104-69-72(113)44-17-21-58(52(94)26-44)132-60-28-46-29-61(80(60)137-92-77(118)75(116)81(63(36-108)135-92)138-91-76(117)74(115)73(114)62(134-91)35-99-34-42-13-10-14-47(24-42)100-83(120)49-19-15-39(3)78(71(49)107(128)129)130-37-41-11-8-7-9-12-41)133-59-22-18-45(27-53(59)95)79(136-65-33-93(5,97)82(119)40(4)131-65)70-90(127)106-84(121)51-30-48(109)31-57(111)66(51)50-25-43(16-20-56(50)110)67(87(124)105-70)103-88(125)68(46)102-86(123)55(32-64(96)112)101-89(69)126/h7-22,24-31,38,40,54-55,62-63,65,67-70,72-77,79,81-82,84,91-92,98-99,108-111,113-119,121H,23,32-37,97H2,1-6H3,(H2,96,112)(H,100,120)(H,101,126)(H,102,123)(H,103,125)(H,104,122)(H,105,124)(H,106,127)/t40-,54+,55?,62+,63+,65-,67?,68+,69?,70-,72+,73-,74-,75+,76+,77+,79+,81+,82-,84-,91-,92-,93-/m0/s1
• InChIKey: KZRQWFBFQYPOSV-YYRKSDKQSA-N
• XLogP: 2.64
• TPSA: 665.84 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 34
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1956.81
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	34

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 N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide?

The IUPAC name of N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide (CID 140556693) is N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide.

What is the SMILES notation for N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide?

The canonical SMILES for N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide is CN[C@H](CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)N[C@H]2C(=O)NC3C(=O)N[C@H](C(=O)N[C@@H](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](CNCc4cccc(NC(=O)c5ccc(C)c(OCc6ccccc6)c5[N+](=O)[O-])c4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide?

The InChIKey is KZRQWFBFQYPOSV-YYRKSDKQSA-N. The full InChI is InChI=1S/C93H104Cl2N12O31/c1-38(2)23-54(98-6)85(122)104-69-72(113)44-17-21-58(52(94)26-44)132-60-28-46-29-61(80(60)137-92-77(118)75(116)81(63(36-108)135-92)138-91-76(117)74(115)73(114)62(134-91)35-99-34-42-13-10-14-47(24-42)100-83(120)49-19-15-39(3)78(71(49)107(128)129)130-37-41-11-8-7-9-12-41)133-59-22-18-45(27-53(59)95)79(136-65-33-93(5,97)82(119)40(4)131-65)70-90(127)106-84(121)51-30-48(109)31-57(111)66(51)50-25-43(16-20-56(50)110)67(87(124)105-70)103-88(125)68(46)102-86(123)55(32-64(96)112)101-89(69)126/h7-22,24-31,38,40,54-55,62-63,65,67-70,72-77,79,81-82,84,91-92,98-99,108-111,113-119,121H,23,32-37,97H2,1-6H3,(H2,96,112)(H,100,120)(H,101,126)(H,102,123)(H,103,125)(H,104,122)(H,105,124)(H,106,127)/t40-,54+,55?,62+,63+,65-,67?,68+,69?,70-,72+,73-,74-,75+,76+,77+,79+,81+,82-,84-,91-,92-,93-/m0/s1.

What are the key properties of N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide?

N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide has a molecular weight of 1956.81 g/mol, XLogP of 2.64, 24 rotatable bonds, 23 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,25R,40S)-2-[(2R,4S,5R,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37,40-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaen-48-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylamino]methyl]phenyl]-4-methyl-2-nitro-3-phenylmethoxybenzamide is sourced from PubChem (CID 140556693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).