(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

C28H46N2O5S — CID 131801289

IUPAC(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
SMILESCN[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@@H](O)CC=O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C28H46N2O5S/c1-17(25(33)19(3)26(34)27(5,6)23(32)11-13-31)10-9-12-28(7)24(35-28)15-22(29-8)18(2)14-21-16-36-20(4)30-21/h13-14,16-17,19,22-25,29,32-33H,9-12,15H2,1-8H3/b18-14+/t17-,19+,22-,23-,24-,25-,28+/m0/s1
InChIKeyMZVSGQWELVFHKK-GLBAYIFESA-N
MW522.75 g/mol
LogP4.34
Rot. Bonds16

About (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

(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 (PubChem CID 131801289) has the molecular formula C28H46N2O5S and a molecular weight of 522.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131801289
Molecular FormulaC28H46N2O5S
Molecular Weight522.75 g/mol
Exact Mass522.31
IUPAC Name(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
SMILESCN[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@@H](O)CC=O)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C28H46N2O5S/c1-17(25(33)19(3)26(34)27(5,6)23(32)11-13-31)10-9-12-28(7)24(35-28)15-22(29-8)18(2)14-21-16-36-20(4)30-21/h13-14,16-17,19,22-25,29,32-33H,9-12,15H2,1-8H3/b18-14+/t17-,19+,22-,23-,24-,25-,28+/m0/s1
InChIKeyMZVSGQWELVFHKK-GLBAYIFESA-N
XLogP4.34
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.75
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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
(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-(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
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
(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
(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
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN[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@@H](O)CC=O)/C(C)=C/c1csc(C)n1.
What is the InChIKey of (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?
The InChIKey is MZVSGQWELVFHKK-GLBAYIFESA-N. The full InChI is InChI=1S/C28H46N2O5S/c1-17(25(33)19(3)26(34)27(5,6)23(32)11-13-31)10-9-12-28(7)24(35-28)15-22(29-8)18(2)14-21-16-36-20(4)30-21/h13-14,16-17,19,22-25,29,32-33H,9-12,15H2,1-8H3/b18-14+/t17-,19+,22-,23-,24-,25-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.75 g/mol, XLogP of 4.34, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 131801289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).