(1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide

C81H93Cl2F3N12O27 — CID 89133833

About (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide

(1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide (PubChem CID 89133833) has the molecular formula C81H93Cl2F3N12O27 and a molecular weight of 1794.59 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide
• PubChem CID: 89133833
• Molecular Formula: C81H93Cl2F3N12O27
• Molecular Weight: 1794.59 g/mol
• Exact Mass: 1792.56
• IUPAC Name: (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide
• SMILES: CN[C@H](CC(C)C)C(=O)N[C@H]1C(=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)NO)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)(NCCOC3CCN(C(=O)Nc4ccc(OC(F)(F)F)cc4)CC3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C81H93Cl2F3N12O27/c1-33(2)22-47(88-5)71(109)95-62-64(104)36-7-14-51(45(82)24-36)120-53-26-38-27-54(68(53)124-78-69(67(107)66(106)55(32-99)122-78)123-57-31-80(4,70(108)34(3)119-57)89-18-21-118-41-16-19-98(20-17-41)79(116)90-39-9-11-42(12-10-39)125-81(84,85)86)121-52-15-8-37(25-46(52)83)65(105)63-76(114)94-61(77(115)97-117)44-28-40(100)29-50(102)58(44)43-23-35(6-13-49(43)101)59(73(111)96-63)93-74(112)60(38)92-72(110)48(30-56(87)103)91-75(62)113/h6-15,23-29,33-34,41,47-48,55,57,59-67,69-70,78,88-89,99-102,104-108,117H,16-22,30-32H2,1-5H3,(H2,87,103)(H,90,116)(H,91,113)(H,92,110)(H,93,112)(H,94,114)(H,95,109)(H,96,111)(H,97,115)/t34-,47+,48-,55+,57-,59+,60+,61+,62+,63-,64+,65+,66+,67-,69+,70+,78-,80-/m0/s1
• InChIKey: HHJKDUXAIYDBDP-ATKDCAEHSA-N
• XLogP: 2.77
• TPSA: 579.33 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.59
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide?

The IUPAC name of (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide (CID 89133833) is (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide.

What is the SMILES notation for (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide?

The canonical SMILES for (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide is CN[C@H](CC(C)C)C(=O)N[C@H]1C(=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)NO)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)(NCCOC3CCN(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,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide?

The InChIKey is HHJKDUXAIYDBDP-ATKDCAEHSA-N. The full InChI is InChI=1S/C81H93Cl2F3N12O27/c1-33(2)22-47(88-5)71(109)95-62-64(104)36-7-14-51(45(82)24-36)120-53-26-38-27-54(68(53)124-78-69(67(107)66(106)55(32-99)122-78)123-57-31-80(4,70(108)34(3)119-57)89-18-21-118-41-16-19-98(20-17-41)79(116)90-39-9-11-42(12-10-39)125-81(84,85)86)121-52-15-8-37(25-46(52)83)65(105)63-76(114)94-61(77(115)97-117)44-28-40(100)29-50(102)58(44)43-23-35(6-13-49(43)101)59(73(111)96-63)93-74(112)60(38)92-72(110)48(30-56(87)103)91-75(62)113/h6-15,23-29,33-34,41,47-48,55,57,59-67,69-70,78,88-89,99-102,104-108,117H,16-22,30-32H2,1-5H3,(H2,87,103)(H,90,116)(H,91,113)(H,92,110)(H,93,112)(H,94,114)(H,95,109)(H,96,111)(H,97,115)/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,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide?

(1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide has a molecular weight of 1794.59 g/mol, XLogP of 2.77, 20 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,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]piperidin-4-yl]oxyethylamino]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-N,2,18,32,35,37-hexahydroxy-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-carboxamide is sourced from PubChem (CID 89133833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).