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

C25H42O4 — CID 139585243

IUPAC(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)CC
InChIInChI=1S/C25H42O4/c1-10-15(3)23(27)18(6)13-19(7)25(29)21(9)14-20(8)24(28)17(5)12-16(4)22(26)11-2/h10,12-14,17-18,21,23-25,27-29H,11H2,1-9H3/b15-10+,16-12+,19-13+,20-14+/t17-,18-,21-,23+,24-,25+/m0/s1
InChIKeyCNANVYFHRUYPAQ-LPQRYZSGSA-N
MW406.61 g/mol
LogP4.76
Rot. Bonds11

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

(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one (PubChem CID 139585243) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one.

Molecular Properties

Compound Name(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one
PubChem CID139585243
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one
SMILESC/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)CC
InChIInChI=1S/C25H42O4/c1-10-15(3)23(27)18(6)13-19(7)25(29)21(9)14-20(8)24(28)17(5)12-16(4)22(26)11-2/h10,12-14,17-18,21,23-25,27-29H,11H2,1-9H3/b15-10+,16-12+,19-13+,20-14+/t17-,18-,21-,23+,24-,25+/m0/s1
InChIKeyCNANVYFHRUYPAQ-LPQRYZSGSA-N
XLogP4.76
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 54.76
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,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-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,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one?
The IUPAC name of (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one (CID 139585243) is (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one.
What is the SMILES notation for (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one?
The canonical SMILES for (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one is C/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)CC.
What is the InChIKey of (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one?
The InChIKey is CNANVYFHRUYPAQ-LPQRYZSGSA-N. The full InChI is InChI=1S/C25H42O4/c1-10-15(3)23(27)18(6)13-19(7)25(29)21(9)14-20(8)24(28)17(5)12-16(4)22(26)11-2/h10,12-14,17-18,21,23-25,27-29H,11H2,1-9H3/b15-10+,16-12+,19-13+,20-14+/t17-,18-,21-,23+,24-,25+/m0/s1.
What are the key properties of (4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one?
(4E,6S,7S,8E,10S,11S,12E,14S,15S,16E)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one has a molecular weight of 406.61 g/mol, XLogP of 4.76, 11 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)-7,11,15-trihydroxy-4,6,8,10,12,14,16-heptamethyloctadeca-4,8,12,16-tetraen-3-one is sourced from PubChem (CID 139585243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).