(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,48-trihydroxy-32,35,37-trimethoxy-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

C56H58Cl2N8O17 — CID 52942722

IUPAC(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,48-trihydroxy-32,35,37-trimethoxy-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
SMILESCN[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(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C56H58Cl2N8O17/c1-22(2)13-32(60-3)50(71)65-45-47(68)24-8-11-35(30(57)15-24)82-38-17-26-18-39(49(38)70)83-36-12-9-25(16-31(36)58)48(69)46-55(76)64-44(56(77)78)29-19-27(79-4)20-37(81-6)41(29)28-14-23(7-10-34(28)80-5)42(52(73)66-46)63-53(74)43(26)62-51(72)33(21-40(59)67)61-54(45)75/h7-12,14-20,22,32-33,42-48,60,68-70H,13,21H2,1-6H3,(H2,59,67)(H,61,75)(H,62,72)(H,63,74)(H,64,76)(H,65,71)(H,66,73)(H,77,78)/t32-,33+,42-,43-,44-,45-,46+,47-,48-/m1/s1
InChIKeyNWEYPNRGNUAZDS-XWBDHCKESA-N
MW1186.02 g/mol
LogP3.30
Rot. Bonds11

About (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,48-trihydroxy-32,35,37-trimethoxy-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-2,18,48-trihydroxy-32,35,37-trimethoxy-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 52942722) has the molecular formula C56H58Cl2N8O17 and a molecular weight of 1186.02 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,48-trihydroxy-32,35,37-trimethoxy-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-2,18,48-trihydroxy-32,35,37-trimethoxy-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 CID52942722
Molecular FormulaC56H58Cl2N8O17
Molecular Weight1186.02 g/mol
Exact Mass1184.33
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,48-trihydroxy-32,35,37-trimethoxy-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
SMILESCN[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(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)Oc2ccc(cc2Cl)[C@H]1O
InChIInChI=1S/C56H58Cl2N8O17/c1-22(2)13-32(60-3)50(71)65-45-47(68)24-8-11-35(30(57)15-24)82-38-17-26-18-39(49(38)70)83-36-12-9-25(16-31(36)58)48(69)46-55(76)64-44(56(77)78)29-19-27(79-4)20-37(81-6)41(29)28-14-23(7-10-34(28)80-5)42(52(73)66-46)63-53(74)43(26)62-51(72)33(21-40(59)67)61-54(45)75/h7-12,14-20,22,32-33,42-48,60,68-70H,13,21H2,1-6H3,(H2,59,67)(H,61,75)(H,62,72)(H,63,74)(H,64,76)(H,65,71)(H,66,73)(H,77,78)/t32-,33+,42-,43-,44-,45-,46+,47-,48-/m1/s1
InChIKeyNWEYPNRGNUAZDS-XWBDHCKESA-N
XLogP3.30
TPSA373.86 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.02
LogP ≤ 53.30
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Analyze (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,48-trihydroxy-32,35,37-trimethoxy-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-2,18,48-trihydroxy-32,35,37-trimethoxy-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-2,18,48-trihydroxy-32,35,37-trimethoxy-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 52942722) is (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,48-trihydroxy-32,35,37-trimethoxy-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-2,18,48-trihydroxy-32,35,37-trimethoxy-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-2,18,48-trihydroxy-32,35,37-trimethoxy-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(OC)cc(OC)c4-c4cc3ccc4OC)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O)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-2,18,48-trihydroxy-32,35,37-trimethoxy-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 NWEYPNRGNUAZDS-XWBDHCKESA-N. The full InChI is InChI=1S/C56H58Cl2N8O17/c1-22(2)13-32(60-3)50(71)65-45-47(68)24-8-11-35(30(57)15-24)82-38-17-26-18-39(49(38)70)83-36-12-9-25(16-31(36)58)48(69)46-55(76)64-44(56(77)78)29-19-27(79-4)20-37(81-6)41(29)28-14-23(7-10-34(28)80-5)42(52(73)66-46)63-53(74)43(26)62-51(72)33(21-40(59)67)61-54(45)75/h7-12,14-20,22,32-33,42-48,60,68-70H,13,21H2,1-6H3,(H2,59,67)(H,61,75)(H,62,72)(H,63,74)(H,64,76)(H,65,71)(H,66,73)(H,77,78)/t32-,33+,42-,43-,44-,45-,46+,47-,48-/m1/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40R)-22-(2-amino-2-oxoethyl)-5,15-dichloro-2,18,48-trihydroxy-32,35,37-trimethoxy-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-2,18,48-trihydroxy-32,35,37-trimethoxy-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 1186.02 g/mol, XLogP of 3.30, 11 rotatable bonds, 12 hydrogen bond donors, and 17 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-2,18,48-trihydroxy-32,35,37-trimethoxy-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 52942722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).