(1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C81H90Cl2F3N11O26 — CID 59709379

About (1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 59709379) has the molecular formula C81H90Cl2F3N11O26 and a molecular weight of 1761.56 g/mol. Its IUPAC name is (1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(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,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 59709379
• Molecular Formula: C81H90Cl2F3N11O26
• Molecular Weight: 1761.56 g/mol
• Exact Mass: 1759.54
• IUPAC Name: (1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NC(CC(N)=O)C(=O)NC2C(=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)(NCCC3=CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C81H90Cl2F3N11O26/c1-33(2)22-47(88-5)71(108)95-62-64(103)37-7-14-51(45(82)24-37)118-53-26-39-27-54(68(53)122-78-69(67(106)66(105)55(32-98)120-78)121-57-31-80(4,70(107)34(3)117-57)89-19-16-35-17-20-97(21-18-35)79(116)90-40-9-11-42(12-10-40)123-81(84,85)86)119-52-15-8-38(25-46(52)83)65(104)63-76(113)94-61(77(114)115)44-28-41(99)29-50(101)58(44)43-23-36(6-13-49(43)100)59(73(110)96-63)93-74(111)60(39)92-72(109)48(30-56(87)102)91-75(62)112/h6-15,17,23-29,33-34,47-48,55,57,59-67,69-70,78,88-89,98-101,103-107H,16,18-22,30-32H2,1-5H3,(H2,87,102)(H,90,116)(H,91,112)(H,92,109)(H,93,111)(H,94,113)(H,95,108)(H,96,110)(H,114,115)/t34-,47+,48?,55+,57-,59+,60?,61+,62+,63-,64+,65+,66+,67-,69+,70+,78-,80-/m0/s1
• InChIKey: PCLGLXJAZKZBAI-SGURKGBDSA-N
• XLogP: 3.89
• TPSA: 558.07 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(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,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 59709379) is (1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(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,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(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,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)NC(CC(N)=O)C(=O)NC2C(=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)(NCCC3=CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is PCLGLXJAZKZBAI-SGURKGBDSA-N. The full InChI is InChI=1S/C81H90Cl2F3N11O26/c1-33(2)22-47(88-5)71(108)95-62-64(103)37-7-14-51(45(82)24-37)118-53-26-39-27-54(68(53)122-78-69(67(106)66(105)55(32-98)120-78)121-57-31-80(4,70(107)34(3)117-57)89-19-16-35-17-20-97(21-18-35)79(116)90-40-9-11-42(12-10-40)123-81(84,85)86)119-52-15-8-38(25-46(52)83)65(104)63-76(113)94-61(77(114)115)44-28-41(99)29-50(101)58(44)43-23-36(6-13-49(43)100)59(73(110)96-63)93-74(111)60(39)92-72(109)48(30-56(87)102)91-75(62)112/h6-15,17,23-29,33-34,47-48,55,57,59-67,69-70,78,88-89,98-101,103-107H,16,18-22,30-32H2,1-5H3,(H2,87,102)(H,90,116)(H,91,112)(H,92,109)(H,93,111)(H,94,113)(H,95,108)(H,96,110)(H,114,115)/t34-,47+,48?,55+,57-,59+,60?,61+,62+,63-,64+,65+,66+,67-,69+,70+,78-,80-/m0/s1.

What are the key properties of (1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1761.56 g/mol, XLogP of 3.89, 19 rotatable bonds, 20 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,28R,40R)-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-[2-[1-[[4-(trifluoromethoxy)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]ethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,18,32,35,37-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(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 59709379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).