(1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide

C93H105Cl2N13O27 — CID 89271064

About (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide

(1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide (PubChem CID 89271064) has the molecular formula C93H105Cl2N13O27 and a molecular weight of 1907.83 g/mol. Its IUPAC name is (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide.

Molecular Properties

• Compound Name: (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide
• PubChem CID: 89271064
• Molecular Formula: C93H105Cl2N13O27
• Molecular Weight: 1907.83 g/mol
• Exact Mass: 1905.66
• IUPAC Name: (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide
• SMILES: CNC(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](C(=O)NCCCN(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)[C@H](O)C(O)[C@H]2O[C@@H]2CC(C)(NCc3cccc(NC(=O)c4ccc(C)c(OCc5ccccc5)c4[N+](=O)[O-])c3)[C@@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C93H105Cl2N13O27/c1-42(2)28-58(97-6)85(120)105-73-76(114)48-20-24-62(56(94)31-48)131-64-33-50-34-65(81(64)135-92-82(79(117)78(116)66(40-109)133-92)134-68-38-93(5,83(118)44(4)130-68)99-39-46-16-12-17-51(29-46)100-84(119)53-22-18-43(3)80(75(53)108(127)128)129-41-45-14-10-9-11-15-45)132-63-25-21-49(32-57(63)95)77(115)74-91(126)104-72(87(122)98-26-13-27-107(7)8)55-35-52(110)36-61(112)69(55)54-30-47(19-23-60(54)111)70(88(123)106-74)103-89(124)71(50)102-86(121)59(37-67(96)113)101-90(73)125/h9-12,14-25,29-36,42,44,58-59,66,68,70-74,76-79,82-83,92,97,99,109-112,114-118H,13,26-28,37-41H2,1-8H3,(H2,96,113)(H,98,122)(H,100,119)(H,101,125)(H,102,121)(H,103,124)(H,104,126)(H,105,120)(H,106,123)/t44?,58?,59-,66?,68+,70+,71+,72+,73?,74-,76+,77?,78-,79?,82+,83-,92?,93?/m0/s1
• InChIKey: KEADUOVGTGGLEU-RQQPBDCJSA-N
• XLogP: 4.97
• TPSA: 593.01 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1907.83
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide?

The IUPAC name of (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide (CID 89271064) is (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide.

What is the SMILES notation for (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide?

The canonical SMILES for (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide is CNC(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](C(=O)NCCCN(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)[C@H](O)C(O)[C@H]2O[C@@H]2CC(C)(NCc3cccc(NC(=O)c4ccc(C)c(OCc5ccccc5)c4[N+](=O)[O-])c3)[C@@H](O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide?

The InChIKey is KEADUOVGTGGLEU-RQQPBDCJSA-N. The full InChI is InChI=1S/C93H105Cl2N13O27/c1-42(2)28-58(97-6)85(120)105-73-76(114)48-20-24-62(56(94)31-48)131-64-33-50-34-65(81(64)135-92-82(79(117)78(116)66(40-109)133-92)134-68-38-93(5,83(118)44(4)130-68)99-39-46-16-12-17-51(29-46)100-84(119)53-22-18-43(3)80(75(53)108(127)128)129-41-45-14-10-9-11-15-45)132-63-25-21-49(32-57(63)95)77(115)74-91(126)104-72(87(122)98-26-13-27-107(7)8)55-35-52(110)36-61(112)69(55)54-30-47(19-23-60(54)111)70(88(123)106-74)103-89(124)71(50)102-86(121)59(37-67(96)113)101-90(73)125/h9-12,14-25,29-36,42,44,58-59,66,68,70-74,76-79,82-83,92,97,99,109-112,114-118H,13,26-28,37-41H2,1-8H3,(H2,96,113)(H,98,122)(H,100,119)(H,101,125)(H,102,121)(H,103,124)(H,104,126)(H,105,120)(H,106,123)/t44?,58?,59-,66?,68+,70+,71+,72+,73?,74-,76+,77?,78-,79?,82+,83-,92?,93?/m0/s1.

What are the key properties of (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide?

(1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide has a molecular weight of 1907.83 g/mol, XLogP of 4.97, 26 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,18R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,5R)-4,5-dihydroxy-3-[(2R,5R)-5-hydroxy-4,6-dimethyl-4-[[3-[(4-methyl-2-nitro-3-phenylmethoxybenzoyl)amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[3-(dimethylamino)propyl]-2,18,32,35,37-pentahydroxy-19-[[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-carboxamide is sourced from PubChem (CID 89271064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).