[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate

C30H45NO4S — CID 59097713

IUPAC[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
SMILESC=CC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@@H](C/C=C(/C)C=C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C30H45NO4S/c1-11-13-20(4)22(6)23(7)29(34)30(9,10)27(32)17-28(33)35-26(15-14-19(3)12-2)21(5)16-25-18-36-24(8)31-25/h11-12,14,16,18,20,22-23,26-27,32H,1-2,13,15,17H2,3-10H3/b19-14-,21-16+/t20-,22-,23+,26-,27-/m0/s1
InChIKeyFJZKGLVQMTVGTO-ZPVUKGKYSA-N
MW515.76 g/mol
LogP7.12
Rot. Bonds15

About [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate

[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate (PubChem CID 59097713) has the molecular formula C30H45NO4S and a molecular weight of 515.76 g/mol. Its IUPAC name is [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate.

Molecular Properties

Compound Name[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
PubChem CID59097713
Molecular FormulaC30H45NO4S
Molecular Weight515.76 g/mol
Exact Mass515.31
IUPAC Name[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
SMILESC=CC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@@H](C/C=C(/C)C=C)/C(C)=C/c1csc(C)n1
InChIInChI=1S/C30H45NO4S/c1-11-13-20(4)22(6)23(7)29(34)30(9,10)27(32)17-28(33)35-26(15-14-19(3)12-2)21(5)16-25-18-36-24(8)31-25/h11-12,14,16,18,20,22-23,26-27,32H,1-2,13,15,17H2,3-10H3/b19-14-,21-16+/t20-,22-,23+,26-,27-/m0/s1
InChIKeyFJZKGLVQMTVGTO-ZPVUKGKYSA-N
XLogP7.12
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.76
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate 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

[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane
CID 91571882
[(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
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] acetate
CID 11266290
[(1E,5Z)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)-6-(trifluoromethyl)octa-1,5,7-trien-3-yl] 3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate
CID 20817531
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S,9S)-4,4,6,8,9-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)-3-triethylsilyloxyundec-10-enoate
CID 90309878
(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 159944186
(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
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
CID 91579077
[(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate
CID 59638846
(6R,8S,15S)-15-amino-3-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)heptadeca-10,12,16-trienoic acid
CID 91052356
[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
CID 72723113
[(E,2S)-1-[(2R)-2-[(4S,5S,6R)-5-hydroxy-4,6-dimethyl-7-oxoheptyl]cyclopropyl]-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-yl] (3S)-3-hydroxy-4,4-dimethylpentanoate
CID 89176142

Frequently Asked Questions

What is the IUPAC name of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate?
The IUPAC name of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate (CID 59097713) is [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate.
What is the SMILES notation for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate?
The canonical SMILES for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate is C=CC[C@H](C)[C@H](C)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O[C@@H](C/C=C(/C)C=C)/C(C)=C/c1csc(C)n1.
What is the InChIKey of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate?
The InChIKey is FJZKGLVQMTVGTO-ZPVUKGKYSA-N. The full InChI is InChI=1S/C30H45NO4S/c1-11-13-20(4)22(6)23(7)29(34)30(9,10)27(32)17-28(33)35-26(15-14-19(3)12-2)21(5)16-25-18-36-24(8)31-25/h11-12,14,16,18,20,22-23,26-27,32H,1-2,13,15,17H2,3-10H3/b19-14-,21-16+/t20-,22-,23+,26-,27-/m0/s1.
What are the key properties of [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate?
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate has a molecular weight of 515.76 g/mol, XLogP of 7.12, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate is sourced from PubChem (CID 59097713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).