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

C28H48O4 — CID 139588663

IUPAC(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-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(C)=C/[C@@H](C)CC
InChIInChI=1S/C28H48O4/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/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3/b18-14+,19-13+,22-16+,23-15+/t17-,20-,21-,24-,26+,27-,28+/m0/s1
InChIKeyMFSKGDFHTCLHJG-OXOPWONBSA-N
MW448.69 g/mol
LogP5.79
Rot. Bonds13

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

(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one (PubChem CID 139588663) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one.

Molecular Properties

Compound Name(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one
PubChem CID139588663
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-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(C)=C/[C@@H](C)CC
InChIInChI=1S/C28H48O4/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/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3/b18-14+,19-13+,22-16+,23-15+/t17-,20-,21-,24-,26+,27-,28+/m0/s1
InChIKeyMFSKGDFHTCLHJG-OXOPWONBSA-N
XLogP5.79
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 55.79
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'}

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Frequently Asked Questions

What is the IUPAC name of (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one?
The IUPAC name of (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one (CID 139588663) is (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one.
What is the SMILES notation for (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one?
The canonical SMILES for (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-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(C)=C/[C@@H](C)CC.
What is the InChIKey of (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one?
The InChIKey is MFSKGDFHTCLHJG-OXOPWONBSA-N. The full InChI is InChI=1S/C28H48O4/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/h13-17,20-21,24,26-28,30-32H,11-12H2,1-10H3/b18-14+,19-13+,22-16+,23-15+/t17-,20-,21-,24-,26+,27-,28+/m0/s1.
What are the key properties of (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one?
(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one has a molecular weight of 448.69 g/mol, XLogP of 5.79, 13 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,15S,16E,18S)-7,11,15-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-4,8,12,16-tetraen-3-one is sourced from PubChem (CID 139588663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).