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Abieta-7,13-diene

PubChem CID: 443470

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Compound Synonyms abieta-7,13-diene, Abietadiene, (-)-Abietadiene, 35241-40-8, abieta-7(8),13(14)-diene, (4aS,4bR,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene, (4aS,4bR,10aS)-7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene, syn-abeita-7,13-diene, MLS003468551, CHEBI:30232, DTXSID40332099, phenanthrene, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,1,4a-trimethyl-7-(1-methylethyl)-, (4aS,4bR,10aS)-, LMPR0104050002, SMR002134486, Q27104115, 7-isopropyl-1,1,4a-trimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene, InChI=1/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 0.0
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1CCCCC12
Np Classifier Class Abietane diterpenoids
Deep Smiles CCC=CC=CC[C@@H][C@][C@H]6CC%10)))C)CCCC6C)C))))))))))))C
Heavy Atom Count 20.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1CCCCC12
Classyfire Subclass Diterpenoids
Isotope Atom Count 0.0
Molecular Complexity 449.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name (4aS,4bR,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 6.3
Gsk 4 400 Rule False
Molecular Formula C20H32
Scaffold Graph Node Bond Level C1=CC2=CCC3CCCCC3C2CC1
Prediction Swissadme 0.0
Inchi Key BBPXZLJCPUPNGH-CMKODMSKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8
Logs -2.78
Rotatable Bond Count 1.0
Logd 0.039
Synonyms abieta-7,13-diene, abietadiene, abietra-7,13-diene
Esol Class Moderately soluble
Functional Groups CC=C(C)C=C(C)C
Compound Name Abieta-7,13-diene
Prediction Hob Swissadme 0.0
Exact Mass 272.25
Formal Charge 0.0
Monoisotopic Mass 272.25
Hydrogen Bond Acceptor Count 0.0
Molecular Weight 272.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.4071512
Inchi InChI=1S/C20H32/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h8,13-14,17-18H,6-7,9-12H2,1-5H3/t17-,18-,20+/m0/s1
Smiles CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCCC3(C)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Diterpenoids