(6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid

C27H42N4O7S — CID 57290106

IUPAC(6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid
SMILESCC(Cc1csc(CO)n1)[C@H](C[C@@H]1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C27H42N4O7S/c1-15(24(36)17(3)25(37)26(4,5)20(33)12-23(34)35)8-7-9-27(6)21(38-27)11-19(30-31-28)16(2)10-18-14-39-22(13-32)29-18/h14-17,19,21,24,32,36H,7-13H2,1-6H3,(H,34,35)/t15-,16?,17+,19-,21-,24-,27+/m0/s1
InChIKeyFBLDLARKZYECGT-HQDBWKMFSA-N
MW566.72 g/mol
LogP4.48
Rot. Bonds18

About (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid

(6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid (PubChem CID 57290106) has the molecular formula C27H42N4O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid.

Molecular Properties

Compound Name(6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid
PubChem CID57290106
Molecular FormulaC27H42N4O7S
Molecular Weight566.72 g/mol
Exact Mass566.28
IUPAC Name(6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid
SMILESCC(Cc1csc(CO)n1)[C@H](C[C@@H]1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)O)N=[N+]=[N-]
InChIInChI=1S/C27H42N4O7S/c1-15(24(36)17(3)25(37)26(4,5)20(33)12-23(34)35)8-7-9-27(6)21(38-27)11-19(30-31-28)16(2)10-18-14-39-22(13-32)29-18/h14-17,19,21,24,32,36H,7-13H2,1-6H3,(H,34,35)/t15-,16?,17+,19-,21-,24-,27+/m0/s1
InChIKeyFBLDLARKZYECGT-HQDBWKMFSA-N
XLogP4.48
TPSA186.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbut-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 58720246
(3S,6R,7S,8S)-11-[(2R,3S)-3-[(E,2S)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 10305618
(3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid
CID 58734323
11-[3-[(E)-2-azido-3-methylpent-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoic acid;(Z)-pent-2-ene
CID 90793484
2-amino-7-hydroxy-4,4,6,8-tetramethyl-11-[2-methyl-3-[3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanoic acid
CID 87954922
(2S,5R,6S,7S)-10-[(2R,3S)-3-[(E,2S)-2-azido-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-hydroxy-3,3,5,6,7-pentamethyldecan-4-one;carbon dioxide
CID 158381001
bis((3S,6R,7S,8S)-11-[(2R)-3-[(E)-2-amino-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxoundecanoate);methane;bis(tetrabutylazanium)
CID 159934393
11-(2,3-dimethyloxiran-2-yl)-3,7-dihydroxy-4,4,6,8-tetramethyl-N-[(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enyl]-5-oxoundecanamide
CID 88999251
(13Z,17E)-8-hydroxy-18-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-16-methoxy-5,5,7,9,13,17-hexamethyloctadeca-13,17-dien-6-one
CID 142225311
(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
CID 90705568
(2R)-5-[(2R,3S)-3-[(E,2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
CID 135710922
(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 21341837

Frequently Asked Questions

What is the IUPAC name of (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid?
The IUPAC name of (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid (CID 57290106) is (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid.
What is the SMILES notation for (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid?
The canonical SMILES for (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid is CC(Cc1csc(CO)n1)[C@H](C[C@@H]1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)C(=O)CC(=O)O)N=[N+]=[N-].
What is the InChIKey of (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid?
The InChIKey is FBLDLARKZYECGT-HQDBWKMFSA-N. The full InChI is InChI=1S/C27H42N4O7S/c1-15(24(36)17(3)25(37)26(4,5)20(33)12-23(34)35)8-7-9-27(6)21(38-27)11-19(30-31-28)16(2)10-18-14-39-22(13-32)29-18/h14-17,19,21,24,32,36H,7-13H2,1-6H3,(H,34,35)/t15-,16?,17+,19-,21-,24-,27+/m0/s1.
What are the key properties of (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid?
(6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid has a molecular weight of 566.72 g/mol, XLogP of 4.48, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S,8S)-11-[(2R,3S)-3-[(2S)-2-azido-4-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-3-methylbutyl]-2-methyloxiran-2-yl]-7-hydroxy-4,4,6,8-tetramethyl-3,5-dioxoundecanoic acid is sourced from PubChem (CID 57290106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).