(4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one

C28H50O4 — CID 139586348

IUPAC(4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one
SMILESCCC(=O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3/b18-14+,22-16+,23-15+/t17-,19-,20-,21-,24-,26+,27-,28+/m0/s1
InChIKeyRCALENMNSKMKAZ-HYIBZAJVSA-N
MW450.70 g/mol
LogP5.87
Rot. Bonds14

About (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one

(4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one (PubChem CID 139586348) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one.

Molecular Properties

Compound Name(4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one
PubChem CID139586348
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name(4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one
SMILESCCC(=O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC
InChIInChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3/b18-14+,22-16+,23-15+/t17-,19-,20-,21-,24-,26+,27-,28+/m0/s1
InChIKeyRCALENMNSKMKAZ-HYIBZAJVSA-N
XLogP5.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one?
The IUPAC name of (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one (CID 139586348) is (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one.
What is the SMILES notation for (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one?
The canonical SMILES for (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one is CCC(=O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](O)/C(C)=C/[C@H](C)[C@H](O)[C@@H](C)C[C@@H](C)CC.
What is the InChIKey of (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one?
The InChIKey is RCALENMNSKMKAZ-HYIBZAJVSA-N. The full InChI is InChI=1S/C28H50O4/c1-11-17(3)13-19(5)26(30)21(7)15-23(9)28(32)24(10)16-22(8)27(31)20(6)14-18(4)25(29)12-2/h14-17,19-21,24,26-28,30-32H,11-13H2,1-10H3/b18-14+,22-16+,23-15+/t17-,19-,20-,21-,24-,26+,27-,28+/m0/s1.
What are the key properties of (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one?
(4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one has a molecular weight of 450.70 g/mol, XLogP of 5.87, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12-trien-3-one is sourced from PubChem (CID 139586348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).