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Galanal B

PubChem CID: 3086504

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Compound Synonyms Galanal B, 104113-52-2, (4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde, DTXSID10146281, (4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta(a)naphthalene-6a,9-dicarbaldehyde, DTXCID1068772
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 54.4
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCC3CCCCC3C2CC1
Deep Smiles O=CC=CC[C@H][C@@][C@@H]C7)O))C=O))CC[C@@H][C@]6C)CCCC6C)C
Heavy Atom Count 23.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC2CCC3CCCCC3C2CC1
Classyfire Subclass Alcohols and polyols
Isotope Atom Count 0.0
Molecular Complexity 535.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (4aS,6aS,7R,11aR,11bS)-7-hydroxy-4,4,11b-trimethyl-1,2,3,4a,5,6,7,8,11,11a-decahydrocyclohepta[a]naphthalene-6a,9-dicarbaldehyde
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organic oxygen compounds
Xlogp 4.2
Gsk 4 400 Rule True
Molecular Formula C20H30O3
Scaffold Graph Node Bond Level C1=CCC2C(CC1)CCC1CCCCC12
Prediction Swissadme 1.0
Inchi Key UDKRLAJJSYRYRU-NIMBFUQJSA-N
Silicos It Class Soluble
Fcsp3 0.8
Logs -4.411
Rotatable Bond Count 2.0
Logd 2.91
Synonyms galanal b
Esol Class Moderately soluble
Functional Groups CC=C(C)C=O, CC=O, CO
Compound Name Galanal B
Prediction Hob Swissadme 1.0
Exact Mass 318.219
Formal Charge 0.0
Monoisotopic Mass 318.219
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 318.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.3347334
Inchi InChI=1S/C20H30O3/c1-18(2)8-4-9-19(3)15(18)7-10-20(13-22)16(19)6-5-14(12-21)11-17(20)23/h5,12-13,15-17,23H,4,6-11H2,1-3H3/t15-,16+,17+,19-,20-/m0/s1
Smiles C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC=C(C[C@H]3O)C=O)C=O)(C)C
Nring 3.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Diterpenoids