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

C27H44N2O5S — CID 88999251

IUPAC11-(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
SMILESC/C(=C\c1csc(C)n1)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC1(C)OC1C
InChIInChI=1S/C27H44N2O5S/c1-16(12-21-15-35-20(5)29-21)14-28-23(31)13-22(30)26(6,7)25(33)18(3)24(32)17(2)10-9-11-27(8)19(4)34-27/h12,15,17-19,22,24,30,32H,9-11,13-14H2,1-8H3,(H,28,31)/b16-12+
InChIKeyCLQYHHYZJCWGCM-FOWTUZBSSA-N
MW508.73 g/mol
LogP4.30
Rot. Bonds14

About 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

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 (PubChem CID 88999251) has the molecular formula C27H44N2O5S and a molecular weight of 508.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID88999251
Molecular FormulaC27H44N2O5S
Molecular Weight508.73 g/mol
Exact Mass508.30
IUPAC Name11-(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
SMILESC/C(=C\c1csc(C)n1)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC1(C)OC1C
InChIInChI=1S/C27H44N2O5S/c1-16(12-21-15-35-20(5)29-21)14-28-23(31)13-22(30)26(6,7)25(33)18(3)24(32)17(2)10-9-11-27(8)19(4)34-27/h12,15,17-19,22,24,30,32H,9-11,13-14H2,1-8H3,(H,28,31)/b16-12+
InChIKeyCLQYHHYZJCWGCM-FOWTUZBSSA-N
XLogP4.30
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.73
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-11-[(2R,3S)-2-methyl-3-[(E,2S)-3-methyl-2-(methylamino)-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]oxiran-2-yl]-5-oxoundecanal
CID 131801289
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
(7S)-3,7,12-trihydroxy-4,4,6,8,12-pentamethyl-N-[(E,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)pent-1-en-3-yl]-5-oxotridecanamide
CID 90397137
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
(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
(12Z,15E)-14-amino-3,7-dihydroxy-4,4,6,8,12,15-hexamethyl-16-(2-methyl-1,3-thiazol-4-yl)-5-oxohexadeca-12,15-dienal
CID 88941997
(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
[(1Z,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoate
CID 177408531
(6R,7S,8S,12Z,16E)-15-amino-3-hydroxy-4,4,6,7,8,12,16-heptamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 59990602
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(=C\c1csc(C)n1)CNC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC1(C)OC1C.
What is the InChIKey of 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?
The InChIKey is CLQYHHYZJCWGCM-FOWTUZBSSA-N. The full InChI is InChI=1S/C27H44N2O5S/c1-16(12-21-15-35-20(5)29-21)14-28-23(31)13-22(30)26(6,7)25(33)18(3)24(32)17(2)10-9-11-27(8)19(4)34-27/h12,15,17-19,22,24,30,32H,9-11,13-14H2,1-8H3,(H,28,31)/b16-12+.
What are the key properties of 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?
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 has a molecular weight of 508.73 g/mol, XLogP of 4.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88999251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).