(1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid

C81H86Cl2F4N12O27 — CID 59709448

About (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid

(1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid (PubChem CID 59709448) has the molecular formula C81H86Cl2F4N12O27 and a molecular weight of 1806.53 g/mol. Its IUPAC name is (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid
• PubChem CID: 59709448
• Molecular Formula: C81H86Cl2F4N12O27
• Molecular Weight: 1806.53 g/mol
• Exact Mass: 1804.50
• IUPAC Name: (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid
• 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)O)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]2CC(C)(NCCn3ccc(NC(=O)c4ccc(OC(F)(F)C(F)F)cc4)nc3=O)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C81H86Cl2F4N12O27/c1-31(2)20-44(89-5)70(111)97-60-62(105)35-9-14-48(42(82)22-35)121-50-24-37-25-51(66(50)125-77-67(65(108)64(107)52(30-100)123-77)124-55-29-80(4,68(109)32(3)120-55)90-17-19-99-18-16-54(93-79(99)119)92-69(110)33-6-11-39(12-7-33)126-81(86,87)78(84)85)122-49-15-10-36(23-43(49)83)63(106)61-75(116)96-59(76(117)118)41-26-38(101)27-47(103)56(41)40-21-34(8-13-46(40)102)57(72(113)98-61)95-73(114)58(37)94-71(112)45(28-53(88)104)91-74(60)115/h6-16,18,21-27,31-32,44-45,52,55,57-65,67-68,77-78,89-90,100-103,105-109H,17,19-20,28-30H2,1-5H3,(H2,88,104)(H,91,115)(H,94,112)(H,95,114)(H,96,116)(H,97,111)(H,98,113)(H,117,118)(H,92,93,110,119)/t32-,44+,45+,52+,55+,57+,58?,59-,60-,61-,62-,63-,64-,65-,67-,68+,77?,80?/m1/s1
• InChIKey: XZTKTQZYHIWGPM-WRUINIKUSA-N
• XLogP: 2.48
• TPSA: 589.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.53
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid?

The IUPAC name of (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid (CID 59709448) is (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid.

What is the SMILES notation for (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid?

The canonical SMILES for (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid 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)O)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]2CC(C)(NCCn3ccc(NC(=O)c4ccc(OC(F)(F)C(F)F)cc4)nc3=O)[C@@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid?

The InChIKey is XZTKTQZYHIWGPM-WRUINIKUSA-N. The full InChI is InChI=1S/C81H86Cl2F4N12O27/c1-31(2)20-44(89-5)70(111)97-60-62(105)35-9-14-48(42(82)22-35)121-50-24-37-25-51(66(50)125-77-67(65(108)64(107)52(30-100)123-77)124-55-29-80(4,68(109)32(3)120-55)90-17-19-99-18-16-54(93-79(99)119)92-69(110)33-6-11-39(12-7-33)126-81(86,87)78(84)85)122-49-15-10-36(23-43(49)83)63(106)61-75(116)96-59(76(117)118)41-26-38(101)27-47(103)56(41)40-21-34(8-13-46(40)102)57(72(113)98-61)95-73(114)58(37)94-71(112)45(28-53(88)104)91-74(60)115/h6-16,18,21-27,31-32,44-45,52,55,57-65,67-68,77-78,89-90,100-103,105-109H,17,19-20,28-30H2,1-5H3,(H2,88,104)(H,91,115)(H,94,112)(H,95,114)(H,96,116)(H,97,111)(H,98,113)(H,117,118)(H,92,93,110,119)/t32-,44+,45+,52+,55+,57+,58?,59-,60-,61-,62-,63-,64-,65-,67-,68+,77?,80?/m1/s1.

What are the key properties of (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid?

(1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid has a molecular weight of 1806.53 g/mol, XLogP of 2.48, 22 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,18R,19R,22S,28S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4R,5S,6S)-4,5-dihydroxy-3-[(2S,5R,6R)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]pyrimidin-1-yl]ethylamino]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-carboxylic acid is sourced from PubChem (CID 59709448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).