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

C28H39NO7 — CID 127045750

IUPAC(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid
SMILESCC(=O)Nc1ccc(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/C28H39NO7/c1-18(9-7-5-6-8-10-24(31)16-27(34)35)28(36)20(3)15-19(2)25(32)17-26(33)22-11-13-23(14-12-22)29-21(4)30/h5-14,18-20,24-25,28,31-32,36H,15-17H2,1-4H3,(H,29,30)(H,34,35)/b6-5+,9-7+,10-8+/t18-,19-,20-,24+,25-,28-/m1/s1
InChIKeyHBNPQYZGFDXIQQ-IABJALAPSA-N
MW501.62 g/mol
LogP3.74
Rot. Bonds15

About (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-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-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid (PubChem CID 127045750) has the molecular formula C28H39NO7 and a molecular weight of 501.62 g/mol. Its IUPAC name is (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-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-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid
PubChem CID127045750
Molecular FormulaC28H39NO7
Molecular Weight501.62 g/mol
Exact Mass501.27
IUPAC Name(3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid
SMILESCC(=O)Nc1ccc(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/C28H39NO7/c1-18(9-7-5-6-8-10-24(31)16-27(34)35)28(36)20(3)15-19(2)25(32)17-26(33)22-11-13-23(14-12-22)29-21(4)30/h5-14,18-20,24-25,28,31-32,36H,15-17H2,1-4H3,(H,29,30)(H,34,35)/b6-5+,9-7+,10-8+/t18-,19-,20-,24+,25-,28-/m1/s1
InChIKeyHBNPQYZGFDXIQQ-IABJALAPSA-N
XLogP3.74
TPSA144.16 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.62
LogP ≤ 53.74
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)-17-(4-acetamidophenyl)-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-acetamidophenyl)-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-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid (CID 127045750) is (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-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-acetamidophenyl)-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-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid is CC(=O)Nc1ccc(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)-17-(4-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid?
The InChIKey is HBNPQYZGFDXIQQ-IABJALAPSA-N. The full InChI is InChI=1S/C28H39NO7/c1-18(9-7-5-6-8-10-24(31)16-27(34)35)28(36)20(3)15-19(2)25(32)17-26(33)22-11-13-23(14-12-22)29-21(4)30/h5-14,18-20,24-25,28,31-32,36H,15-17H2,1-4H3,(H,29,30)(H,34,35)/b6-5+,9-7+,10-8+/t18-,19-,20-,24+,25-,28-/m1/s1.
What are the key properties of (3R,4E,6E,8E,10R,11S,12R,14R,15R)-17-(4-acetamidophenyl)-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-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid has a molecular weight of 501.62 g/mol, XLogP of 3.74, 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)-17-(4-acetamidophenyl)-3,11,15-trihydroxy-10,12,14-trimethyl-17-oxoheptadeca-4,6,8-trienoic acid is sourced from PubChem (CID 127045750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).