(6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione

C28H46O5 — CID 139588664

IUPAC(6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione
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)C(C)C(=O)CC
InChIInChI=1S/C28H46O5/c1-11-16(3)25(30)17(4)13-18(5)26(31)19(6)14-20(7)27(32)21(8)15-22(9)28(33)23(10)24(29)12-2/h11,13-15,17,19,21,23,25-27,30-32H,12H2,1-10H3/b16-11+,18-13+,20-14+,22-15+/t17-,19-,21-,23?,25+,26+,27+/m0/s1
InChIKeyQWFMDHKSLNZZQY-QAMBGQJBSA-N
MW462.67 g/mol
LogP4.97
Rot. Bonds13

About (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione

(6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione (PubChem CID 139588664) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione.

Molecular Properties

Compound Name(6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione
PubChem CID139588664
Molecular FormulaC28H46O5
Molecular Weight462.67 g/mol
Exact Mass462.33
IUPAC Name(6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione
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)C(C)C(=O)CC
InChIInChI=1S/C28H46O5/c1-11-16(3)25(30)17(4)13-18(5)26(31)19(6)14-20(7)27(32)21(8)15-22(9)28(33)23(10)24(29)12-2/h11,13-15,17,19,21,23,25-27,30-32H,12H2,1-10H3/b16-11+,18-13+,20-14+,22-15+/t17-,19-,21-,23?,25+,26+,27+/m0/s1
InChIKeyQWFMDHKSLNZZQY-QAMBGQJBSA-N
XLogP4.97
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.67
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione?
The IUPAC name of (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione (CID 139588664) is (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione.
What is the SMILES notation for (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione?
The canonical SMILES for (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione 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)C(C)C(=O)CC.
What is the InChIKey of (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione?
The InChIKey is QWFMDHKSLNZZQY-QAMBGQJBSA-N. The full InChI is InChI=1S/C28H46O5/c1-11-16(3)25(30)17(4)13-18(5)26(31)19(6)14-20(7)27(32)21(8)15-22(9)28(33)23(10)24(29)12-2/h11,13-15,17,19,21,23,25-27,30-32H,12H2,1-10H3/b16-11+,18-13+,20-14+,22-15+/t17-,19-,21-,23?,25+,26+,27+/m0/s1.
What are the key properties of (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione?
(6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione has a molecular weight of 462.67 g/mol, XLogP of 4.97, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8S,9S,10E,12S,13S,14E,16S,17S,18E)-9,13,17-trihydroxy-4,6,8,10,12,14,16,18-octamethylicosa-6,10,14,18-tetraene-3,5-dione is sourced from PubChem (CID 139588664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).