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Vitex norditerpenoid 1

PubChem CID: 11208535

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Compound Synonyms Vitex norditerpenoid 1, CHEBI:66362, CHEMBL2436605, Q27134909, (2E)-2-[(4aS,7R,8R,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetaldehyde
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 21.0
Isotope Atom Count 0.0
Molecular Complexity 464.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2E)-2-[(4aS,7R,8R,8aS)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,5'-oxolane]-2'-ylidene]acetaldehyde
Prediction Hob 1.0
Xlogp 5.0
Molecular Formula C19H30O2
Prediction Swissadme 0.0
Inchi Key NUOORXQOTIGTCT-ZREGWRRISA-N
Fcsp3 0.8421052631578947
Logs -4.993
Rotatable Bond Count 1.0
Logd 4.153
Compound Name Vitex norditerpenoid 1
Prediction Hob Swissadme 0.0
Exact Mass 290.225
Formal Charge 0.0
Monoisotopic Mass 290.225
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 290.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 1.0
Esol -4.7247714
Inchi InChI=1S/C19H30O2/c1-14-6-7-16-17(2,3)10-5-11-18(16,4)19(14)12-8-15(21-19)9-13-20/h9,13-14,16H,5-8,10-12H2,1-4H3/b15-9+/t14-,16+,18+,19-/m1/s1
Smiles C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC/C(=C\C=O)/O3)(CCCC2(C)C)C
Nring 3.0
Defined Bond Stereocenter Count 1.0