N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde

C94H107Cl2N11O30 — CID 158825826

About N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde

N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde (PubChem CID 158825826) has the molecular formula C94H107Cl2N11O30 and a molecular weight of 1941.84 g/mol. Its IUPAC name is N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde.

Molecular Properties

• Compound Name: N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde
• PubChem CID: 158825826
• Molecular Formula: C94H107Cl2N11O30
• Molecular Weight: 1941.84 g/mol
• Exact Mass: 1939.66
• IUPAC Name: N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde
• SMILES: C=O.CN[C@H](CC(C)C)C(=O)NC1C(=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](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)c4)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C93H105Cl2N11O29.CH2O/c1-39(2)23-55(98-6)85(121)104-71-73(112)45-18-21-59(53(94)26-45)129-62-29-48-30-63(80(62)134-92-78(117)76(115)81(65(37-107)132-92)135-91-77(116)75(114)74(113)64(131-91)36-99-35-43-13-10-14-49(24-43)100-83(119)47-16-15-40(3)61(28-47)127-38-42-11-8-7-9-12-42)130-60-22-19-46(27-54(60)95)79(133-67-34-93(5,97)82(118)41(4)128-67)72-90(126)106-84(120)52-31-50(108)32-58(110)68(52)51-25-44(17-20-57(51)109)69(87(123)105-72)103-88(124)70(48)102-86(122)56(33-66(96)111)101-89(71)125;1-2/h7-22,24-32,39,41,55-56,64-65,67,69-79,81-82,84,91-92,98-99,107-110,112-118,120H,23,33-38,97H2,1-6H3,(H2,96,111)(H,100,119)(H,101,125)(H,102,122)(H,103,124)(H,104,121)(H,105,123)(H,106,126);1H2/t41-,55+,56-,64+,65+,67-,69-,70+,71?,72-,73+,74-,75-,76+,77+,78+,79+,81+,82-,84-,91-,92-,93-;/m0./s1
• InChIKey: IWLFUFMYQWIVMT-OJKWVQKZSA-N
• XLogP: 2.55
• TPSA: 639.77 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 33
• Rotatable Bonds: 23
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1941.84
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	33

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,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde?

The IUPAC name of N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde (CID 158825826) is N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde.

What is the SMILES notation for N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde?

The canonical SMILES for N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde is C=O.CN[C@H](CC(C)C)C(=O)NC1C(=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](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)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,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde?

The InChIKey is IWLFUFMYQWIVMT-OJKWVQKZSA-N. The full InChI is InChI=1S/C93H105Cl2N11O29.CH2O/c1-39(2)23-55(98-6)85(121)104-71-73(112)45-18-21-59(53(94)26-45)129-62-29-48-30-63(80(62)134-92-78(117)76(115)81(65(37-107)132-92)135-91-77(116)75(114)74(113)64(131-91)36-99-35-43-13-10-14-49(24-43)100-83(119)47-16-15-40(3)61(28-47)127-38-42-11-8-7-9-12-42)130-60-22-19-46(27-54(60)95)79(133-67-34-93(5,97)82(118)41(4)128-67)72-90(126)106-84(120)52-31-50(108)32-58(110)68(52)51-25-44(17-20-57(51)109)69(87(123)105-72)103-88(124)70(48)102-86(122)56(33-66(96)111)101-89(71)125;1-2/h7-22,24-32,39,41,55-56,64-65,67,69-79,81-82,84,91-92,98-99,107-110,112-118,120H,23,33-38,97H2,1-6H3,(H2,96,111)(H,100,119)(H,101,125)(H,102,122)(H,103,124)(H,104,121)(H,105,123)(H,106,126);1H2/t41-,55+,56-,64+,65+,67-,69-,70+,71?,72-,73+,74-,75-,76+,77+,78+,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,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde?

N-[3-[[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(1S,2R,18R,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde has a molecular weight of 1941.84 g/mol, XLogP of 2.55, 23 rotatable bonds, 23 hydrogen bond donors, and 33 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,22S,25R,28S,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-3-phenylmethoxybenzamide;formaldehyde is sourced from PubChem (CID 158825826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).