(2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

C74H90Cl2N10O26 — CID 162883189

About (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid

(2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (PubChem CID 162883189) has the molecular formula C74H90Cl2N10O26 and a molecular weight of 1606.48 g/mol. Its IUPAC name is (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

Molecular Properties

• Compound Name: (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• PubChem CID: 162883189
• Molecular Formula: C74H90Cl2N10O26
• Molecular Weight: 1606.48 g/mol
• Exact Mass: 1604.54
• IUPAC Name: (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@@](C)(N)[C@H](O)[C@@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@@](C)(N)[C@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O)N(C)C
• InChI: InChI=1S/C74H90Cl2N10O26/c1-27(2)15-40(86(7)8)66(98)84-55-57(92)31-10-13-43(37(75)17-31)107-45-19-33-20-46(61(45)112-72-62(59(94)58(93)47(26-87)109-72)111-50-25-74(6,79)64(96)29(4)106-50)108-44-14-11-32(18-38(44)76)60(110-49-24-73(5,78)63(95)28(3)105-49)56-70(102)83-54(71(103)104)36-21-34(88)22-42(90)51(36)35-16-30(9-12-41(35)89)52(67(99)85-56)82-68(100)53(33)81-65(97)39(23-48(77)91)80-69(55)101/h9-14,16-22,27-29,39-40,47,49-50,52-60,62-64,72,87-90,92-96H,15,23-26,78-79H2,1-8H3,(H2,77,91)(H,80,101)(H,81,97)(H,82,100)(H,83,102)(H,84,98)(H,85,99)(H,103,104)/t28-,29-,39+,40+,47+,49+,50+,52?,53+,54-,55+,56?,57+,58+,59+,60-,62+,63-,64-,72+,73-,74-/m1/s1
• InChIKey: GXIYAZLYUMROIQ-LFNKJDCOSA-N
• XLogP: 0.69
• TPSA: 566.18 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 28
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1606.48
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The IUPAC name of (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid (CID 162883189) is (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid.

What is the SMILES notation for (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The canonical SMILES for (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is CC(C)C[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]2C(=O)NC3C(=O)NC(C(=O)N[C@@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O[C@H]3C[C@@](C)(N)[C@H](O)[C@@H](C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O[C@H]2C[C@@](C)(N)[C@H](O)[C@@H](C)O2)Oc2ccc(cc2Cl)[C@@H]1O)N(C)C.

What is the InChIKey of (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

The InChIKey is GXIYAZLYUMROIQ-LFNKJDCOSA-N. The full InChI is InChI=1S/C74H90Cl2N10O26/c1-27(2)15-40(86(7)8)66(98)84-55-57(92)31-10-13-43(37(75)17-31)107-45-19-33-20-46(61(45)112-72-62(59(94)58(93)47(26-87)109-72)111-50-25-74(6,79)64(96)29(4)106-50)108-44-14-11-32(18-38(44)76)60(110-49-24-73(5,78)63(95)28(3)105-49)56-70(102)83-54(71(103)104)36-21-34(88)22-42(90)51(36)35-16-30(9-12-41(35)89)52(67(99)85-56)82-68(100)53(33)81-65(97)39(23-48(77)91)80-69(55)101/h9-14,16-22,27-29,39-40,47,49-50,52-60,62-64,72,87-90,92-96H,15,23-26,78-79H2,1-8H3,(H2,77,91)(H,80,101)(H,81,97)(H,82,100)(H,83,102)(H,84,98)(H,85,99)(H,103,104)/t28-,29-,39+,40+,47+,49+,50+,52?,53+,54-,55+,56?,57+,58+,59+,60-,62+,63-,64-,72+,73-,74-/m1/s1.

What are the key properties of (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid?

(2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid has a molecular weight of 1606.48 g/mol, XLogP of 0.69, 15 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,18S,19S,22S,25S,40R)-2-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-48-[(2S,3S,4S,5R,6S)-3-[(2R,4R,5S,6R)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-(2-amino-2-oxoethyl)-5,15-dichloro-19-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]-18,32,35,37-tetrahydroxy-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid is sourced from PubChem (CID 162883189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).