(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

C27H44N2O6S — CID 58734323

IUPAC(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
SMILESC/C(=C\c1csc(C)n1)C(N)CC1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C27H44N2O6S/c1-15(24(33)17(3)25(34)26(5,6)21(30)13-23(31)32)9-8-10-27(7)22(35-27)12-20(28)16(2)11-19-14-36-18(4)29-19/h11,14-15,17,20-22,24,30,33H,8-10,12-13,28H2,1-7H3,(H,31,32)/b16-11+/t15-,17+,20?,21-,22?,24-,27+/m0/s1
InChIKeySMAHNMGLCJLZOA-GYDUNPMGSA-N
MW524.72 g/mol
LogP3.96
Rot. Bonds15

About (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

(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 (PubChem CID 58734323) has the molecular formula C27H44N2O6S and a molecular weight of 524.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58734323
Molecular FormulaC27H44N2O6S
Molecular Weight524.72 g/mol
Exact Mass524.29
IUPAC Name(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
SMILESC/C(=C\c1csc(C)n1)C(N)CC1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O
InChIInChI=1S/C27H44N2O6S/c1-15(24(33)17(3)25(34)26(5,6)21(30)13-23(31)32)9-8-10-27(7)22(35-27)12-20(28)16(2)11-19-14-36-18(4)29-19/h11,14-15,17,20-22,24,30,33H,8-10,12-13,28H2,1-7H3,(H,31,32)/b16-11+/t15-,17+,20?,21-,22?,24-,27+/m0/s1
InChIKeySMAHNMGLCJLZOA-GYDUNPMGSA-N
XLogP3.96
TPSA146.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.72
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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,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
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)-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
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
(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
(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
(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
(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C\c1csc(C)n1)C(N)CC1O[C@]1(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O.
What is the InChIKey of (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?
The InChIKey is SMAHNMGLCJLZOA-GYDUNPMGSA-N. The full InChI is InChI=1S/C27H44N2O6S/c1-15(24(33)17(3)25(34)26(5,6)21(30)13-23(31)32)9-8-10-27(7)22(35-27)12-20(28)16(2)11-19-14-36-18(4)29-19/h11,14-15,17,20-22,24,30,33H,8-10,12-13,28H2,1-7H3,(H,31,32)/b16-11+/t15-,17+,20?,21-,22?,24-,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 524.72 g/mol, XLogP of 3.96, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58734323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).