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(5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-2,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-9-one

PubChem CID: 21603525

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 17.1
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1
Np Classifier Class Hopane and Moretane triterpenoids
Deep Smiles CCC=CCC[C@@][C@@H][C@]6CC9))C))CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCC=O)C6C)C))))))))))))))C))))))C
Heavy Atom Count 31.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1
Classyfire Subclass Hopanoids
Isotope Atom Count 0.0
Molecular Complexity 831.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name (5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-2,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-9-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.2
Gsk 4 400 Rule False
Molecular Formula C30H48O
Scaffold Graph Node Bond Level O=C1CCC2C(CCC3C2CCC2C4CCC=C4CCC23)C1
Prediction Swissadme 0.0
Inchi Key QIPITLICOVJMDG-KCFNGDSUSA-N
Silicos It Class Poorly soluble
Fcsp3 0.9
Logs -6.13
Rotatable Bond Count 1.0
Logd 5.392
Synonyms hopenone i
Esol Class Poorly soluble
Functional Groups CC(C)=C(C)C, CC(C)=O
Compound Name (5aR,5bR,7aR,11aR,11bR,13aS,13bR)-5a,5b,8,8,11a,13b-hexamethyl-3-propan-2-yl-2,4,5,6,7,7a,10,11,11b,12,13,13a-dodecahydro-1H-cyclopenta[a]chrysen-9-one
Prediction Hob Swissadme 0.0
Exact Mass 424.371
Formal Charge 0.0
Monoisotopic Mass 424.371
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 424.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.604720600000001
Inchi InChI=1S/C30H48O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h19,22-24H,9-18H2,1-8H3/t22-,23+,24+,27-,28-,29+,30+/m0/s1
Smiles CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C
Nring 5.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Eucalyptus Coccifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042145
  • 4. Outgoing r'ship FOUND_IN to/from Rhizomnium Magnifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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