(3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one

C20H30O4 — CID 123339000

IUPAC(3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one
SMILESCC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O
InChIInChI=1S/C20H30O4/c1-14(11-16(3)9-10-17(4)21)7-6-8-15(2)12-19(23)20(24)13-18(5)22/h6-12,18-20,22-24H,13H2,1-5H3/b8-6+,10-9+,14-7+,15-12+,16-11?/t18-,19-,20-/m0/s1
InChIKeyKJERHYBWPOMUGX-OPXDDGMMSA-N
MW334.46 g/mol
LogP3.02
Rot. Bonds9

About (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one

(3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one (PubChem CID 123339000) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one.

Molecular Properties

Compound Name(3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one
PubChem CID123339000
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one
SMILESCC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O
InChIInChI=1S/C20H30O4/c1-14(11-16(3)9-10-17(4)21)7-6-8-15(2)12-19(23)20(24)13-18(5)22/h6-12,18-20,22-24H,13H2,1-5H3/b8-6+,10-9+,14-7+,15-12+,16-11?/t18-,19-,20-/m0/s1
InChIKeyKJERHYBWPOMUGX-OPXDDGMMSA-N
XLogP3.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one?
The IUPAC name of (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one (CID 123339000) is (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one.
What is the SMILES notation for (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one?
The canonical SMILES for (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one is CC(=O)/C=C/C(C)=C/C(C)=C/C=C/C(C)=C/[C@H](O)[C@@H](O)C[C@H](C)O.
What is the InChIKey of (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one?
The InChIKey is KJERHYBWPOMUGX-OPXDDGMMSA-N. The full InChI is InChI=1S/C20H30O4/c1-14(11-16(3)9-10-17(4)21)7-6-8-15(2)12-19(23)20(24)13-18(5)22/h6-12,18-20,22-24H,13H2,1-5H3/b8-6+,10-9+,14-7+,15-12+,16-11?/t18-,19-,20-/m0/s1.
What are the key properties of (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one?
(3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one has a molecular weight of 334.46 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E,9E,11E,13S,14S,16S)-13,14,16-trihydroxy-5,7,11-trimethylheptadeca-3,5,7,9,11-pentaen-2-one is sourced from PubChem (CID 123339000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).