(1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C90H101Cl3N6O26 — CID 149057693

About (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 149057693) has the molecular formula C90H101Cl3N6O26 and a molecular weight of 1789.17 g/mol. Its IUPAC name is (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 149057693
• Molecular Formula: C90H101Cl3N6O26
• Molecular Weight: 1789.17 g/mol
• Exact Mass: 1786.58
• IUPAC Name: (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• SMILES: CCC(CC(C)C)C(=O)N[C@@H]1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)N[C@H](C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](OC3CC(C)(C)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O
• InChI: InChI=1S/C90H101Cl3N6O26/c1-9-43(24-39(2)3)83(112)98-73-60(104)28-50(31-67(94)106)84(113)96-71-49-29-64(120-62-22-17-47(75(73)107)26-56(62)92)79(125-88-80(77(109)76(108)66(38-100)122-88)124-69-36-90(8,82(111)41(5)119-69)95-37-42-10-12-44(13-11-42)45-14-19-51(91)20-15-45)65(30-49)121-63-23-18-48(27-57(63)93)78(123-68-35-89(6,7)81(110)40(4)118-68)74-86(115)97-72(87(116)117)55-32-52(101)33-59(103)70(55)54-25-46(16-21-58(54)102)53(34-61(71)105)85(114)99-74/h10-23,25-27,29-30,32-33,39-41,43,50,53,66,68-69,71-78,80-82,88,95,100-103,107-111H,9,24,28,31,34-38H2,1-8H3,(H2,94,106)(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H,116,117)/t40?,41?,43?,50?,53?,66?,68?,69?,71?,72?,73-,74+,75?,76?,77?,78-,80?,81?,82?,88?,90?/m1/s1
• InChIKey: QLDXXXJLWOUKNE-SFZKNCJDSA-N
• XLogP: 9.22
• TPSA: 498.87 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.17
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 149057693) is (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is CCC(CC(C)C)C(=O)N[C@@H]1C(=O)CC(CC(N)=O)C(=O)NC2C(=O)CC3C(=O)N[C@H](C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](OC3CC(C)(C)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.

What is the InChIKey of (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is QLDXXXJLWOUKNE-SFZKNCJDSA-N. The full InChI is InChI=1S/C90H101Cl3N6O26/c1-9-43(24-39(2)3)83(112)98-73-60(104)28-50(31-67(94)106)84(113)96-71-49-29-64(120-62-22-17-47(75(73)107)26-56(62)92)79(125-88-80(77(109)76(108)66(38-100)122-88)124-69-36-90(8,82(111)41(5)119-69)95-37-42-10-12-44(13-11-42)45-14-19-51(91)20-15-45)65(30-49)121-63-23-18-48(27-57(63)93)78(123-68-35-89(6,7)81(110)40(4)118-68)74-86(115)97-72(87(116)117)55-32-52(101)33-59(103)70(55)54-25-46(16-21-58(54)102)53(34-61(71)105)85(114)99-74/h10-23,25-27,29-30,32-33,39-41,43,50,53,66,68-69,71-78,80-82,88,95,100-103,107-111H,9,24,28,31,34-38H2,1-8H3,(H2,94,106)(H,96,113)(H,97,115)(H,98,112)(H,99,114)(H,116,117)/t40?,41?,43?,50?,53?,66?,68?,69?,71?,72?,73-,74+,75?,76?,77?,78-,80?,81?,82?,88?,90?/m1/s1.

What are the key properties of (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1789.17 g/mol, XLogP of 9.22, 19 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,19S)-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-(hydroxymethyl)oxan-2-yl]oxy-19-[[(2R)-2-ethyl-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-2-(5-hydroxy-4,4,6-trimethyloxan-2-yl)oxy-20,23,26,42,44-pentaoxo-7,13-dioxa-24,41,43-triazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 149057693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).