(1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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

C89H95Cl4N9O27S — CID 59887238

About (1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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 59887238) has the molecular formula C89H95Cl4N9O27S and a molecular weight of 1896.65 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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: 59887238
• Molecular Formula: C89H95Cl4N9O27S
• Molecular Weight: 1896.65 g/mol
• Exact Mass: 1893.48
• IUPAC Name: (1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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)N[C@H]2C(=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(c3OC2OC(COS(=O)(=O)c3c(C)cc(C)cc3C)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C89H95Cl4N9O27S/c1-37(2)21-56(95-8)81(112)101-71-73(107)45-13-19-60(54(92)26-45)125-62-28-47-29-63(77(62)129-88-78(76(110)75(109)64(127-88)36-123-130(120,121)79-39(4)22-38(3)23-40(79)5)128-66-33-89(7,80(111)41(6)124-66)96-34-42-9-15-49(16-10-42)122-35-43-11-17-52(90)53(91)24-43)126-61-20-14-46(27-55(61)93)74(108)72-86(117)100-70(87(118)119)51-30-48(103)31-59(105)67(51)50-25-44(12-18-58(50)104)68(83(114)102-72)99-84(115)69(47)98-82(113)57(32-65(94)106)97-85(71)116/h9-20,22-31,37,41,56-57,64,66,68-76,78,80,88,95-96,103-105,107-111H,21,32-36H2,1-8H3,(H2,94,106)(H,97,116)(H,98,113)(H,99,115)(H,100,117)(H,101,112)(H,102,114)(H,118,119)/t41?,56-,57+,64?,66?,68?,69-,70+,71-,72+,73-,74-,75?,76?,78?,80?,88?,89?/m1/s1
• InChIKey: BOORIYMSQFOVDK-WNAYBNOUSA-N
• XLogP: 7.16
• TPSA: 548.87 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 22
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1896.65
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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 59887238) is (1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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)N[C@H]2C(=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(c3OC2OC(COS(=O)(=O)c3c(C)cc(C)cc3C)C(O)C(O)C2OC2CC(C)(NCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O.

What is the InChIKey of (1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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 BOORIYMSQFOVDK-WNAYBNOUSA-N. The full InChI is InChI=1S/C89H95Cl4N9O27S/c1-37(2)21-56(95-8)81(112)101-71-73(107)45-13-19-60(54(92)26-45)125-62-28-47-29-63(77(62)129-88-78(76(110)75(109)64(127-88)36-123-130(120,121)79-39(4)22-38(3)23-40(79)5)128-66-33-89(7,80(111)41(6)124-66)96-34-42-9-15-49(16-10-42)122-35-43-11-17-52(90)53(91)24-43)126-61-20-14-46(27-55(61)93)74(108)72-86(117)100-70(87(118)119)51-30-48(103)31-59(105)67(51)50-25-44(12-18-58(50)104)68(83(114)102-72)99-84(115)69(47)98-82(113)57(32-65(94)106)97-85(71)116/h9-20,22-31,37,41,56-57,64,66,68-76,78,80,88,95-96,103-105,107-111H,21,32-36H2,1-8H3,(H2,94,106)(H,97,116)(H,98,113)(H,99,115)(H,100,117)(H,101,112)(H,102,114)(H,118,119)/t41?,56-,57+,64?,66?,68?,69-,70+,71-,72+,73-,74-,75?,76?,78?,80?,88?,89?/m1/s1.

What are the key properties of (1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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 1896.65 g/mol, XLogP of 7.16, 22 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,18R,19R,22S,25R,40S)-22-(2-amino-2-oxoethyl)-5,15-dichloro-48-[3-[4-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]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 59887238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).