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(E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-methylhept-3-en-2-ol

PubChem CID: 101129808

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 68.2
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCC(C3CCCC3)C2)C1
Np Classifier Class Oxasqualenoids
Deep Smiles C[C@H][C@H]CC[C@H]O5)[C@H]CC[C@@H]O5)[C@@H]CC[C@@H]O5)[C@H]C/C=C/CO)C)C)))))C))))))))))))))C/C=C/CO)C)C
Heavy Atom Count 33.0
Classyfire Class Oxolanes
Scaffold Graph Node Level C1COC(C2CCC(C3CCCO3)O2)C1
Isotope Atom Count 0.0
Molecular Complexity 613.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-methylhept-3-en-2-ol
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 4.6
Gsk 4 400 Rule False
Molecular Formula C28H48O5
Scaffold Graph Node Bond Level C1COC(C2CCC(C3CCCO3)O2)C1
Prediction Swissadme 0.0
Inchi Key JKCKDVJGGOMNHE-WBMRNAERSA-N
Silicos It Class Soluble
Fcsp3 0.8571428571428571
Logs -4.988
Rotatable Bond Count 10.0
Logd 4.259
Synonyms longilene peroxide
Esol Class Moderately soluble
Functional Groups C/C=C/C, CO, COC
Compound Name (E,6S)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]-2-methylhept-3-en-2-ol
Prediction Hob Swissadme 0.0
Exact Mass 464.35
Formal Charge 0.0
Monoisotopic Mass 464.35
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 464.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 2.0
Lipinski Rule Of 5 True
Esol -4.9527594000000015
Inchi InChI=1S/C28H48O5/c1-19(9-7-17-27(3,4)29)21-11-13-23(31-21)25-15-16-26(33-25)24-14-12-22(32-24)20(2)10-8-18-28(5,6)30/h7-8,17-26,29-30H,9-16H2,1-6H3/b17-7+,18-8+/t19-,20-,21+,22+,23-,24-,25+,26+/m0/s1
Smiles C[C@H]([C@@H]1O[C@@H](CC1)[C@@H]2O[C@H](CC2)[C@H]3O[C@H](CC3)[C@H](C/C=C/C(O)(C)C)C)C/C=C/C(O)(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Np Classifier Superclass Polyethers

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