(1S,2R,18R,19R,22S,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-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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

C83H87Cl3N12O24S — CID 91180667

About (1S,2R,18R,19R,22S,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-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 91180667) has the molecular formula C83H87Cl3N12O24S and a molecular weight of 1775.09 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,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-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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: 91180667
• Molecular Formula: C83H87Cl3N12O24S
• Molecular Weight: 1775.09 g/mol
• Exact Mass: 1772.47
• IUPAC Name: (1S,2R,18R,19R,22S,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-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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(c3OC2OC(CSc3nnc(C)c(=O)[nH]3)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)[C@H]1O
• InChI: InChI=1S/C83H87Cl3N12O24S/c1-33(2)21-49(88-6)74(109)94-64-66(103)40-14-19-53(47(85)23-40)118-55-25-42-26-56(70(55)122-81-71(69(106)68(105)57(120-81)32-123-82-96-73(108)34(3)97-98-82)121-59-30-83(5,72(107)35(4)117-59)89-31-36-7-9-37(10-8-36)38-11-16-43(84)17-12-38)119-54-20-15-41(24-48(54)86)67(104)65-79(114)93-63(80(115)116)46-27-44(99)28-52(101)60(46)45-22-39(13-18-51(45)100)61(76(111)95-65)92-77(112)62(42)91-75(110)50(29-58(87)102)90-78(64)113/h7-20,22-28,33,35,49-50,57,59,61-69,71-72,81,88-89,99-101,103-107H,21,29-32H2,1-6H3,(H2,87,102)(H,90,113)(H,91,110)(H,92,112)(H,93,114)(H,94,109)(H,95,111)(H,115,116)(H,96,98,108)/t35?,49-,50-,57?,59?,61?,62?,63+,64+,65-,66+,67+,68?,69?,71?,72?,81?,83?/m0/s1
• InChIKey: CFAQGKFLHVTEKJ-RYHXPELDSA-N
• XLogP: 4.84
• TPSA: 554.91 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1775.09
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,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-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 91180667) is (1S,2R,18R,19R,22S,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-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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(c3OC2OC(CSc3nnc(C)c(=O)[nH]3)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,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-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 CFAQGKFLHVTEKJ-RYHXPELDSA-N. The full InChI is InChI=1S/C83H87Cl3N12O24S/c1-33(2)21-49(88-6)74(109)94-64-66(103)40-14-19-53(47(85)23-40)118-55-25-42-26-56(70(55)122-81-71(69(106)68(105)57(120-81)32-123-82-96-73(108)34(3)97-98-82)121-59-30-83(5,72(107)35(4)117-59)89-31-36-7-9-37(10-8-36)38-11-16-43(84)17-12-38)119-54-20-15-41(24-48(54)86)67(104)65-79(114)93-63(80(115)116)46-27-44(99)28-52(101)60(46)45-22-39(13-18-51(45)100)61(76(111)95-65)92-77(112)62(42)91-75(110)50(29-58(87)102)90-78(64)113/h7-20,22-28,33,35,49-50,57,59,61-69,71-72,81,88-89,99-101,103-107H,21,29-32H2,1-6H3,(H2,87,102)(H,90,113)(H,91,110)(H,92,112)(H,93,114)(H,94,109)(H,95,111)(H,115,116)(H,96,98,108)/t35?,49-,50-,57?,59?,61?,62?,63+,64+,65-,66+,67+,68?,69?,71?,72?,81?,83?/m0/s1.

What are the key properties of (1S,2R,18R,19R,22S,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-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 1775.09 g/mol, XLogP of 4.84, 19 rotatable bonds, 19 hydrogen bond donors, and 28 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-[3-[4-[[4-(4-chlorophenyl)phenyl]methylamino]-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanylmethyl]oxan-2-yl]oxy-2,18,32,35,37-pentahydroxy-19-[[(2S)-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 91180667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).