(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

C26H42N2O4S — CID 88941997

IUPAC(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
SMILESC/C(=C/C(N)/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C26H42N2O4S/c1-16(13-22(27)18(3)14-21-15-33-20(5)28-21)9-8-10-17(2)24(31)19(4)25(32)26(6,7)23(30)11-12-29/h12-15,17,19,22-24,30-31H,8-11,27H2,1-7H3/b16-13-,18-14+
InChIKeyBBNSPGOSXKPKHO-ODINJJDSSA-N
MW478.70 g/mol
LogP4.48
Rot. Bonds14

About (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

(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 (PubChem CID 88941997) has the molecular formula C26H42N2O4S and a molecular weight of 478.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88941997
Molecular FormulaC26H42N2O4S
Molecular Weight478.70 g/mol
Exact Mass478.29
IUPAC Name(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
SMILESC/C(=C/C(N)/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O
InChIInChI=1S/C26H42N2O4S/c1-16(13-22(27)18(3)14-21-15-33-20(5)28-21)9-8-10-17(2)24(31)19(4)25(32)26(6,7)23(30)11-12-29/h12-15,17,19,22-24,30-31H,8-11,27H2,1-7H3/b16-13-,18-14+
InChIKeyBBNSPGOSXKPKHO-ODINJJDSSA-N
XLogP4.48
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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
(Z)-14-amino-3,7-dihydroxy-4,4,6,8,12-pentamethyl-5,15-dioxohexadec-12-enal
CID 88941998
(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
(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
[(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
(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
(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
(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
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
ethane;(E)-3-methoxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadec-16-enal
CID 142042070
(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
CID 90813669

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C(=C/C(N)/C(C)=C/c1csc(C)n1)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC=O.
What is the InChIKey of (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?
The InChIKey is BBNSPGOSXKPKHO-ODINJJDSSA-N. The full InChI is InChI=1S/C26H42N2O4S/c1-16(13-22(27)18(3)14-21-15-33-20(5)28-21)9-8-10-17(2)24(31)19(4)25(32)26(6,7)23(30)11-12-29/h12-15,17,19,22-24,30-31H,8-11,27H2,1-7H3/b16-13-,18-14+.
What are the key properties of (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?
(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 has a molecular weight of 478.70 g/mol, XLogP of 4.48, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88941997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).