(3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione

C26H34O4 — CID 139583987

IUPAC(3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione
SMILESCC(C)=C[C@@H]1C/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC2=C(O)C(=O)C1=C(O)C2=O
InChIInChI=1S/C26H34O4/c1-16(2)14-20-15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21-23(27)25(29)22(20)26(30)24(21)28/h8,11-12,14,20,27,30H,6-7,9-10,13,15H2,1-5H3/b17-8-,18-12-,19-11-/t20-/m1/s1
InChIKeyKKLNZLFIECUADF-OGLCFNMDSA-N
MW410.55 g/mol
LogP6.54
Rot. Bonds1

About (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione

(3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione (PubChem CID 139583987) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione.

Molecular Properties

Compound Name(3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione
PubChem CID139583987
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name(3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione
SMILESCC(C)=C[C@@H]1C/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC2=C(O)C(=O)C1=C(O)C2=O
InChIInChI=1S/C26H34O4/c1-16(2)14-20-15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21-23(27)25(29)22(20)26(30)24(21)28/h8,11-12,14,20,27,30H,6-7,9-10,13,15H2,1-5H3/b17-8-,18-12-,19-11-/t20-/m1/s1
InChIKeyKKLNZLFIECUADF-OGLCFNMDSA-N
XLogP6.54
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione?
The IUPAC name of (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione (CID 139583987) is (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione.
What is the SMILES notation for (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione?
The canonical SMILES for (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione is CC(C)=C[C@@H]1C/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC2=C(O)C(=O)C1=C(O)C2=O.
What is the InChIKey of (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione?
The InChIKey is KKLNZLFIECUADF-OGLCFNMDSA-N. The full InChI is InChI=1S/C26H34O4/c1-16(2)14-20-15-19(5)11-7-9-17(3)8-6-10-18(4)12-13-21-23(27)25(29)22(20)26(30)24(21)28/h8,11-12,14,20,27,30H,6-7,9-10,13,15H2,1-5H3/b17-8-,18-12-,19-11-/t20-/m1/s1.
What are the key properties of (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione?
(3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione has a molecular weight of 410.55 g/mol, XLogP of 6.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,11Z,14S)-17,19-dihydroxy-4,8,12-trimethyl-14-(2-methylprop-1-enyl)bicyclo[13.2.2]nonadeca-1(17),3,7,11,15(19)-pentaene-16,18-dione is sourced from PubChem (CID 139583987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).