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

C94H93Cl3N10O24S — CID 59656834

About (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 59656834) has the molecular formula C94H93Cl3N10O24S and a molecular weight of 1885.25 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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: 59656834
• Molecular Formula: C94H93Cl3N10O24S
• Molecular Weight: 1885.25 g/mol
• Exact Mass: 1882.52
• IUPAC Name: (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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)N[C@H]2C(=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(c3OC2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C94H93Cl3N10O24S/c1-42(2)30-59(99-5)85(117)105-75-77(112)50-23-28-63(57(96)32-50)126-65-34-52-35-66(127-64-29-24-51(33-58(64)97)78(113)76-90(122)104-74(91(123)124)56-36-54(108)37-62(110)70(56)55-31-49(22-27-61(55)109)72(87(119)106-76)103-88(120)73(52)102-86(118)60(38-68(98)111)101-89(75)121)82(65)130-92-83(129-69-39-94(4,84(116)43(3)125-69)100-40-44-16-18-45(19-17-44)46-20-25-53(95)26-21-46)80(115)79(114)67(128-92)41-132-93-107-71(47-12-8-6-9-13-47)81(131-93)48-14-10-7-11-15-48/h6-29,31-37,42-43,59-60,67,69,72-80,83-84,92,99-100,108-110,112-116H,30,38-41H2,1-5H3,(H2,98,111)(H,101,121)(H,102,118)(H,103,120)(H,104,122)(H,105,117)(H,106,119)(H,123,124)/t43?,59-,60+,67?,69?,72-,73-,74-,75-,76+,77-,78-,79?,80?,83?,84?,92?,94?/m1/s1
• InChIKey: ZALLBGKVWOQUDE-OXEFIPSJSA-N
• XLogP: 9.38
• TPSA: 522.30 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1885.25
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 59656834) is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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)N[C@H]2C(=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(c3OC2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 ZALLBGKVWOQUDE-OXEFIPSJSA-N. The full InChI is InChI=1S/C94H93Cl3N10O24S/c1-42(2)30-59(99-5)85(117)105-75-77(112)50-23-28-63(57(96)32-50)126-65-34-52-35-66(127-64-29-24-51(33-58(64)97)78(113)76-90(122)104-74(91(123)124)56-36-54(108)37-62(110)70(56)55-31-49(22-27-61(55)109)72(87(119)106-76)103-88(120)73(52)102-86(118)60(38-68(98)111)101-89(75)121)82(65)130-92-83(129-69-39-94(4,84(116)43(3)125-69)100-40-44-16-18-45(19-17-44)46-20-25-53(95)26-21-46)80(115)79(114)67(128-92)41-132-93-107-71(47-12-8-6-9-13-47)81(131-93)48-14-10-7-11-15-48/h6-29,31-37,42-43,59-60,67,69,72-80,83-84,92,99-100,108-110,112-116H,30,38-41H2,1-5H3,(H2,98,111)(H,101,121)(H,102,118)(H,103,120)(H,104,122)(H,105,117)(H,106,119)(H,123,124)/t43?,59-,60+,67?,69?,72-,73-,74-,75-,76+,77-,78-,79?,80?,83?,84?,92?,94?/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 1885.25 g/mol, XLogP of 9.38, 21 rotatable bonds, 18 hydrogen bond donors, and 27 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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-4,5-dihydroxyoxan-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 59656834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).