(1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide

C85H95Cl2F3N12O25 — CID 160710530

About (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide

(1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide (PubChem CID 160710530) has the molecular formula C85H95Cl2F3N12O25 and a molecular weight of 1812.65 g/mol. Its IUPAC name is (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide.

Molecular Properties

• Compound Name: (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide
• PubChem CID: 160710530
• Molecular Formula: C85H95Cl2F3N12O25
• Molecular Weight: 1812.65 g/mol
• Exact Mass: 1810.59
• IUPAC Name: (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide
• SMILES: CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@@H]3C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O[C@H]2C[C@@](C)(NCc3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C85H95Cl2F3N12O25/c1-36(2)22-51(93-5)76(114)101-66-68(108)40-15-18-55(49(86)26-40)122-57-28-43-29-58(72(57)126-83-73(71(111)70(110)59(35-103)124-83)125-61-33-84(4,74(112)37(3)121-61)95-34-38-10-8-12-44(23-38)96-75(113)42-11-9-13-46(24-42)127-85(88,89)90)123-56-19-16-41(27-50(56)87)69(109)67-82(120)100-65(78(116)94-21-7-6-20-91)48-30-45(104)31-54(106)62(48)47-25-39(14-17-53(47)105)63(79(117)102-67)99-80(118)64(43)98-77(115)52(32-60(92)107)97-81(66)119/h8-19,23-31,36-37,51-52,59,61,63-71,73-74,83,93,95,103-106,108-112H,6-7,20-22,32-35,91H2,1-5H3,(H2,92,107)(H,94,116)(H,96,113)(H,97,119)(H,98,115)(H,99,118)(H,100,120)(H,101,114)(H,102,117)/t37-,51+,52+,59+,61+,63+,64?,65-,66-,67-,68-,69-,70-,71-,73-,74+,83?,84-/m1/s1
• InChIKey: RRUJBOAPJLBVSG-KMTIDOBRSA-N
• XLogP: 3.86
• TPSA: 572.65 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide?

The IUPAC name of (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide (CID 160710530) is (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide.

What is the SMILES notation for (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide?

The canonical SMILES for (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide is CN[C@@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NC2C(=O)N[C@@H]3C(=O)N[C@@H](C(=O)N[C@@H](C(=O)NCCCCN)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O[C@H]2C[C@@](C)(NCc3cccc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide?

The InChIKey is RRUJBOAPJLBVSG-KMTIDOBRSA-N. The full InChI is InChI=1S/C85H95Cl2F3N12O25/c1-36(2)22-51(93-5)76(114)101-66-68(108)40-15-18-55(49(86)26-40)122-57-28-43-29-58(72(57)126-83-73(71(111)70(110)59(35-103)124-83)125-61-33-84(4,74(112)37(3)121-61)95-34-38-10-8-12-44(23-38)96-75(113)42-11-9-13-46(24-42)127-85(88,89)90)123-56-19-16-41(27-50(56)87)69(109)67-82(120)100-65(78(116)94-21-7-6-20-91)48-30-45(104)31-54(106)62(48)47-25-39(14-17-53(47)105)63(79(117)102-67)99-80(118)64(43)98-77(115)52(32-60(92)107)97-81(66)119/h8-19,23-31,36-37,51-52,59,61,63-71,73-74,83,93,95,103-106,108-112H,6-7,20-22,32-35,91H2,1-5H3,(H2,92,107)(H,94,116)(H,96,113)(H,97,119)(H,98,115)(H,99,118)(H,100,120)(H,101,114)(H,102,117)/t37-,51+,52+,59+,61+,63+,64?,65-,66-,67-,68-,69-,70-,71-,73-,74+,83?,84-/m1/s1.

What are the key properties of (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide?

(1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide has a molecular weight of 1812.65 g/mol, XLogP of 3.86, 23 rotatable bonds, 21 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,18R,19R,22S,28S,40R)-N-(4-aminobutyl)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,4R,5R,6R)-5-hydroxy-4,6-dimethyl-4-[[3-[[3-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-carboxamide is sourced from PubChem (CID 160710530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).