(1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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

C82H87Cl2F3N12O27 — CID 90278846

About (1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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 90278846) has the molecular formula C82H87Cl2F3N12O27 and a molecular weight of 1800.55 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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: 90278846
• Molecular Formula: C82H87Cl2F3N12O27
• Molecular Weight: 1800.55 g/mol
• Exact Mass: 1798.51
• IUPAC Name: (1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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)N[C@@H](CC(N)=O)C(=O)NC2C(=O)NC3C(=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]2C[C@](C)(NCCn3ccc(NC(=O)/C=C/c4cccc(OC(F)(F)F)c4)nc3=O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C82H87Cl2F3N12O27/c1-33(2)21-46(89-5)72(111)97-63-65(106)37-11-14-50(44(83)24-37)121-52-26-39-27-53(69(52)125-79-70(68(109)67(108)54(32-100)123-79)124-58-31-81(4,71(110)34(3)120-58)90-18-20-99-19-17-56(93-80(99)119)92-57(105)16-9-35-7-6-8-41(22-35)126-82(85,86)87)122-51-15-12-38(25-45(51)84)66(107)64-77(116)96-62(78(117)118)43-28-40(101)29-49(103)59(43)42-23-36(10-13-48(42)102)60(74(113)98-64)95-75(114)61(39)94-73(112)47(30-55(88)104)91-76(63)115/h6-17,19,22-29,33-34,46-47,54,58,60-68,70-71,79,89-90,100-103,106-110H,18,20-21,30-32H2,1-5H3,(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,92,93,105,119)/b16-9+/t34-,46+,47-,54+,58-,60?,61?,62+,63+,64-,65+,66+,67+,68-,70+,71+,79?,81-/m0/s1
• InChIKey: HDHRWCVUJWZKDR-MZQZPZKJSA-N
• XLogP: 2.54
• TPSA: 589.72 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1800.55
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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 90278846) is (1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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)N[C@@H](CC(N)=O)C(=O)NC2C(=O)NC3C(=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]2C[C@](C)(NCCn3ccc(NC(=O)/C=C/c4cccc(OC(F)(F)F)c4)nc3=O)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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 HDHRWCVUJWZKDR-MZQZPZKJSA-N. The full InChI is InChI=1S/C82H87Cl2F3N12O27/c1-33(2)21-46(89-5)72(111)97-63-65(106)37-11-14-50(44(83)24-37)121-52-26-39-27-53(69(52)125-79-70(68(109)67(108)54(32-100)123-79)124-58-31-81(4,71(110)34(3)120-58)90-18-20-99-19-17-56(93-80(99)119)92-57(105)16-9-35-7-6-8-41(22-35)126-82(85,86)87)122-51-15-12-38(25-45(51)84)66(107)64-77(116)96-62(78(117)118)43-28-40(101)29-49(103)59(43)42-23-36(10-13-48(42)102)60(74(113)98-64)95-75(114)61(39)94-73(112)47(30-55(88)104)91-76(63)115/h6-17,19,22-29,33-34,46-47,54,58,60-68,70-71,79,89-90,100-103,106-110H,18,20-21,30-32H2,1-5H3,(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,92,93,105,119)/b16-9+/t34-,46+,47-,54+,58-,60?,61?,62+,63+,64-,65+,66+,67+,68-,70+,71+,79?,81-/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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 1800.55 g/mol, XLogP of 2.54, 21 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,4S,5S,6S)-5-hydroxy-4,6-dimethyl-4-[2-[2-oxo-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]pyrimidin-1-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 90278846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).