(1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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

C82H87Cl3N6O24 — CID 158211674

About (1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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 158211674) has the molecular formula C82H87Cl3N6O24 and a molecular weight of 1646.97 g/mol. Its IUPAC name is (1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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: 158211674
• Molecular Formula: C82H87Cl3N6O24
• Molecular Weight: 1646.97 g/mol
• Exact Mass: 1644.48
• IUPAC Name: (1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@@H]3C(=O)C[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)[C@H](O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C82H87Cl3N6O24/c1-35(2)20-53(87-5)79(107)91-69-57(97)24-44(27-64(86)99)77(105)89-67-43-25-61(111-59-18-13-41(22-51(59)84)70(100)50-31-55(95)47(30-58(67)98)40-12-17-54(94)48(21-40)66-49(28-46(93)29-56(66)96)68(80(108)109)90-78(50)106)74(62(26-43)112-60-19-14-42(71(69)101)23-52(60)85)115-81-75(73(103)72(102)63(34-92)113-81)114-65-32-82(4,76(104)36(3)110-65)88-33-37-6-8-38(9-7-37)39-10-15-45(83)16-11-39/h6-19,21-23,25-26,28-29,35-36,44,47,50,53,63,65,67-73,75-76,81,87-88,92-94,96,100-104H,20,24,27,30-34H2,1-5H3,(H2,86,99)(H,89,105)(H,90,106)(H,91,107)(H,108,109)/t36-,44-,47-,50-,53+,63?,65-,67+,68-,69-,70+,71+,72?,73-,75+,76+,81?,82?/m0/s1
• InChIKey: URBVLHVJQMBZEA-MDJXSIRTSA-N
• XLogP: 7.32
• TPSA: 480.41 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1646.97
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of (1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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 158211674) is (1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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)C[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)C[C@@H]3C(=O)C[C@H](C(=O)N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)[C@H](O)[C@H]2O[C@H]2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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 URBVLHVJQMBZEA-MDJXSIRTSA-N. The full InChI is InChI=1S/C82H87Cl3N6O24/c1-35(2)20-53(87-5)79(107)91-69-57(97)24-44(27-64(86)99)77(105)89-67-43-25-61(111-59-18-13-41(22-51(59)84)70(100)50-31-55(95)47(30-58(67)98)40-12-17-54(94)48(21-40)66-49(28-46(93)29-56(66)96)68(80(108)109)90-78(50)106)74(62(26-43)112-60-19-14-42(71(69)101)23-52(60)85)115-81-75(73(103)72(102)63(34-92)113-81)114-65-32-82(4,76(104)36(3)110-65)88-33-37-6-8-38(9-7-37)39-10-15-45(83)16-11-39/h6-19,21-23,25-26,28-29,35-36,44,47,50,53,63,65,67-73,75-76,81,87-88,92-94,96,100-104H,20,24,27,30-34H2,1-5H3,(H2,86,99)(H,89,105)(H,90,106)(H,91,107)(H,108,109)/t36-,44-,47-,50-,53+,63?,65-,67+,68-,69-,70+,71+,72?,73-,75+,76+,81?,82?/m0/s1.

What are the key properties of (1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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 1646.97 g/mol, XLogP of 7.32, 17 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,18R,19R,22S,25R,28S,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[(3R,4S)-3-[(2S,5S,6S)-4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-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-24,41-diazaoctacyclo[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 158211674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).