(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid

C60H72Cl2N8O22 — CID 129183380

IUPAC(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-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)C4=CC(O)CC(O)=C4C4CC3=CC=C4CO)[C@H](O)C3=CC=C(Oc4cc2cc(c4O[C@H]2OC(CO)C(O)[C@H](O)C2O)OC2=C(Cl)C=C(CC2)[C@H]1O)C(Cl)C3
InChIInChI=1S/C60H72Cl2N8O22/c1-21(2)10-32(64-3)53(81)69-45-47(76)23-6-8-35(30(61)12-23)89-37-14-26-15-38(52(37)92-60-51(80)50(79)49(78)39(20-72)91-60)90-36-9-7-24(13-31(36)62)48(77)46-58(86)68-44(59(87)88)29-16-27(73)17-34(74)41(29)28-11-22(4-5-25(28)19-71)42(55(83)70-46)67-56(84)43(26)66-54(82)33(18-40(63)75)65-57(45)85/h4-5,7,9,12,14-16,21,27-28,31-33,39,42-51,60,64,71-74,76-80H,6,8,10-11,13,17-20H2,1-3H3,(H2,63,75)(H,65,85)(H,66,82)(H,67,84)(H,68,86)(H,69,81)(H,70,83)(H,87,88)/t27?,28?,31?,32-,33+,39?,42-,43-,44+,45-,46+,47-,48-,49?,50+,51?,60-/m1/s1
InChIKeyNWQSNZINWVYIFE-RWJWJSADSA-N
MW1328.18 g/mol
LogP-3.08
Rot. Bonds12

About (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid

(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid (PubChem CID 129183380) has the molecular formula C60H72Cl2N8O22 and a molecular weight of 1328.18 g/mol. Its IUPAC name is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid
PubChem CID129183380
Molecular FormulaC60H72Cl2N8O22
Molecular Weight1328.18 g/mol
Exact Mass1326.41
IUPAC Name(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-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)C4=CC(O)CC(O)=C4C4CC3=CC=C4CO)[C@H](O)C3=CC=C(Oc4cc2cc(c4O[C@H]2OC(CO)C(O)[C@H](O)C2O)OC2=C(Cl)C=C(CC2)[C@H]1O)C(Cl)C3
InChIInChI=1S/C60H72Cl2N8O22/c1-21(2)10-32(64-3)53(81)69-45-47(76)23-6-8-35(30(61)12-23)89-37-14-26-15-38(52(37)92-60-51(80)50(79)49(78)39(20-72)91-60)90-36-9-7-24(13-31(36)62)48(77)46-58(86)68-44(59(87)88)29-16-27(73)17-34(74)41(29)28-11-22(4-5-25(28)19-71)42(55(83)70-46)67-56(84)43(26)66-54(82)33(18-40(63)75)65-57(45)85/h4-5,7,9,12,14-16,21,27-28,31-33,39,42-51,60,64,71-74,76-80H,6,8,10-11,13,17-20H2,1-3H3,(H2,63,75)(H,65,85)(H,66,82)(H,67,84)(H,68,86)(H,69,81)(H,70,83)(H,87,88)/t27?,28?,31?,32-,33+,39?,42-,43-,44+,45-,46+,47-,48-,49?,50+,51?,60-/m1/s1
InChIKeyNWQSNZINWVYIFE-RWJWJSADSA-N
XLogP-3.08
TPSA486.01 Ų
H-Bond Donors18
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.18
LogP ≤ 5-3.08
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid?
The IUPAC name of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid (CID 129183380) is (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid.
What is the SMILES notation for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid?
The canonical SMILES for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-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)C4=CC(O)CC(O)=C4C4CC3=CC=C4CO)[C@H](O)C3=CC=C(Oc4cc2cc(c4O[C@H]2OC(CO)C(O)[C@H](O)C2O)OC2=C(Cl)C=C(CC2)[C@H]1O)C(Cl)C3.
What is the InChIKey of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid?
The InChIKey is NWQSNZINWVYIFE-RWJWJSADSA-N. The full InChI is InChI=1S/C60H72Cl2N8O22/c1-21(2)10-32(64-3)53(81)69-45-47(76)23-6-8-35(30(61)12-23)89-37-14-26-15-38(52(37)92-60-51(80)50(79)49(78)39(20-72)91-60)90-36-9-7-24(13-31(36)62)48(77)46-58(86)68-44(59(87)88)29-16-27(73)17-34(74)41(29)28-11-22(4-5-25(28)19-71)42(55(83)70-46)67-56(84)43(26)66-54(82)33(18-40(63)75)65-57(45)85/h4-5,7,9,12,14-16,21,27-28,31-33,39,42-51,60,64,71-74,76-80H,6,8,10-11,13,17-20H2,1-3H3,(H2,63,75)(H,65,85)(H,66,82)(H,67,84)(H,68,86)(H,69,81)(H,70,83)(H,87,88)/t27?,28?,31?,32-,33+,39?,42-,43-,44+,45-,46+,47-,48-,49?,50+,51?,60-/m1/s1.
What are the key properties of (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid?
(1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid has a molecular weight of 1328.18 g/mol, XLogP of -3.08, 12 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,18R,19R,22S,25R,28R,40S)-22-(2-amino-2-oxoethyl)-15,49-dichloro-2,18,35,37-tetrahydroxy-32-(hydroxymethyl)-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-48-[(2R,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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),14,16,29,31,34,38-undecaene-40-carboxylic acid is sourced from PubChem (CID 129183380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).