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

C26H37NO6 — CID 127047840

IUPAC(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid
SMILESC[C@H](/C=C/C=C/C=C/[C@H](O)CC(=O)O)[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37NO6/c1-17(8-6-4-5-7-9-22(28)15-25(31)32)26(33)19(3)14-18(2)23(29)16-24(30)20-10-12-21(27)13-11-20/h4-13,17-19,22-23,26,28-29,33H,14-16,27H2,1-3H3,(H,31,32)/b5-4+,8-6+,9-7+/t17-,18-,19-,22+,23-,26-/m1/s1
InChIKeyBZNPBFDQMIZFAM-JOCHRXQZSA-N
MW459.58 g/mol
LogP3.37
Rot. Bonds14

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

(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid (PubChem CID 127047840) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid.

Molecular Properties

Compound Name(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid
PubChem CID127047840
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid
SMILESC[C@H](/C=C/C=C/C=C/[C@H](O)CC(=O)O)[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1
InChIInChI=1S/C26H37NO6/c1-17(8-6-4-5-7-9-22(28)15-25(31)32)26(33)19(3)14-18(2)23(29)16-24(30)20-10-12-21(27)13-11-20/h4-13,17-19,22-23,26,28-29,33H,14-16,27H2,1-3H3,(H,31,32)/b5-4+,8-6+,9-7+/t17-,18-,19-,22+,23-,26-/m1/s1
InChIKeyBZNPBFDQMIZFAM-JOCHRXQZSA-N
XLogP3.37
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid?
The IUPAC name of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid (CID 127047840) is (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid.
What is the SMILES notation for (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid?
The canonical SMILES for (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid is C[C@H](/C=C/C=C/C=C/[C@H](O)CC(=O)O)[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N)cc1.
What is the InChIKey of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid?
The InChIKey is BZNPBFDQMIZFAM-JOCHRXQZSA-N. The full InChI is InChI=1S/C26H37NO6/c1-17(8-6-4-5-7-9-22(28)15-25(31)32)26(33)19(3)14-18(2)23(29)16-24(30)20-10-12-21(27)13-11-20/h4-13,17-19,22-23,26,28-29,33H,14-16,27H2,1-3H3,(H,31,32)/b5-4+,8-6+,9-7+/t17-,18-,19-,22+,23-,26-/m1/s1.
What are the key properties of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid?
(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid has a molecular weight of 459.58 g/mol, XLogP of 3.37, 14 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)-17-(4-aminophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid is sourced from PubChem (CID 127047840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).