(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid

C27H39NO6 — CID 127047841

IUPAC(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid
SMILESCNc1ccc(C(=O)C[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)[C@H](C)/C=C/C=C/C=C/[C@H](O)CC(=O)O)cc1
InChIInChI=1S/C27H39NO6/c1-18(9-7-5-6-8-10-23(29)16-26(32)33)27(34)20(3)15-19(2)24(30)17-25(31)21-11-13-22(28-4)14-12-21/h5-14,18-20,23-24,27-30,34H,15-17H2,1-4H3,(H,32,33)/b6-5+,9-7+,10-8+/t18-,19-,20-,23+,24-,27-/m1/s1
InChIKeyWUYVILXSKDFPJZ-VZFGNGLPSA-N
MW473.61 g/mol
LogP3.83
Rot. Bonds15

About (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid

(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid (PubChem CID 127047841) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid.

Molecular Properties

Compound Name(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid
PubChem CID127047841
Molecular FormulaC27H39NO6
Molecular Weight473.61 g/mol
Exact Mass473.28
IUPAC Name(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid
SMILESCNc1ccc(C(=O)C[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)[C@H](C)/C=C/C=C/C=C/[C@H](O)CC(=O)O)cc1
InChIInChI=1S/C27H39NO6/c1-18(9-7-5-6-8-10-23(29)16-26(32)33)27(34)20(3)15-19(2)24(30)17-25(31)21-11-13-22(28-4)14-12-21/h5-14,18-20,23-24,27-30,34H,15-17H2,1-4H3,(H,32,33)/b6-5+,9-7+,10-8+/t18-,19-,20-,23+,24-,27-/m1/s1
InChIKeyWUYVILXSKDFPJZ-VZFGNGLPSA-N
XLogP3.83
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid 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

(2E)-11-(4-aminophenyl)-5,9-dihydroxy-4,6,8-trimethyl-11-oxo-undec-2-enoic acid
CID 49777785
9-(4'-Aminophenyl)-3,7-dihydroxy-2,4,6-trimethyl-9-oxo-nonoic acid
CID 49777786
(2E)-11-(4'-aminophenyl)-5,9-O-cyclo-4,6,8-trimethyl-11-oxo-undec-2-enoic acid
CID 49777787
9-(4-Aminophenyl)-7-hydroxy-2,4,6-trimethyl-9-oxo-non-2-enoic acid
CID 11529828
12-(4-Aminophenyl)-10-hydroxy-6-(1-hydroxyethyl)-7,9-dimethyl-12-oxo-dodeca-2,4-dienoic acid
CID 11531220
Mohangic acid C
CID 127045750
Mohangic acid E
CID 127045751
mohangic acid A
CID 127047840
Trichostatic acid B
CID 156016502
4-(15-Methylhexadecyl)aminobenzoic acid
CID 20437355
4-(14-Methylpentadecyl)aminobenzoic acid
CID 20437364
4-(6-Hydroxyhexadecylamino)benzoic acid
CID 20482513

Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid?
The IUPAC name of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid (CID 127047841) is (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid.
What is the SMILES notation for (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid?
The canonical SMILES for (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid is CNc1ccc(C(=O)C[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)[C@H](C)/C=C/C=C/C=C/[C@H](O)CC(=O)O)cc1.
What is the InChIKey of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid?
The InChIKey is WUYVILXSKDFPJZ-VZFGNGLPSA-N. The full InChI is InChI=1S/C27H39NO6/c1-18(9-7-5-6-8-10-23(29)16-26(32)33)27(34)20(3)15-19(2)24(30)17-25(31)21-11-13-22(28-4)14-12-21/h5-14,18-20,23-24,27-30,34H,15-17H2,1-4H3,(H,32,33)/b6-5+,9-7+,10-8+/t18-,19-,20-,23+,24-,27-/m1/s1.
What are the key properties of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid?
(3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid has a molecular weight of 473.61 g/mol, XLogP of 3.83, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4E,6E,8E,10R,11S,12R,14R,15R)-3,11,15-trihydroxy-10,12,14-trimethyl-17-[4-(methylamino)phenyl]-17-oxoheptadeca-4,6,8-trienoic acid is sourced from PubChem (CID 127047841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).