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Bruceajavanin A

PubChem CID: 10030889

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Compound Synonyms Bruceajavanin A, 161043-66-9, [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate, Cholesta-1,14-dien-3-one, 7,21-bis(acetyloxy)-21,23:24,25-diepoxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,17alpha,20S,21R,23R,24S)-, ((5R,7R,8R,9R,10R,13S,17S)-17-((2R,3S,5R)-2-acetyloxy-5-((2S)-3,3-dimethyloxiran-2-yl)oxolan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthren-7-yl) acetate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 91.4
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(CCC3C2CCC2C(C4CCC(C5CC5)C4)CCC23)C1
Np Classifier Class Apotirucallane triterpenoids, Limonoids
Deep Smiles CC=O)O[C@@H]C[C@@H][C@][C@@H][C@]6C)C=CC[C@H][C@]5C)CC9)))[C@@H]C[C@@H]O[C@@H]5OC=O)C)))))[C@@H]OC3C)C)))))))))))))C)C=CC=O)C6C)C
Heavy Atom Count 41.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level OC1CCC2C(CCC3C2CCC2C(C4COC(C5CO5)C4)CCC23)C1
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 1230.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(5R,7R,8R,9R,10R,13S,17S)-17-[(2R,3S,5R)-2-acetyloxy-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.8
Gsk 4 400 Rule False
Molecular Formula C34H48O7
Scaffold Graph Node Bond Level O=C1C=CC2C(CCC3C4=CCC(C5COC(C6CO6)C5)C4CCC32)C1
Prediction Swissadme 0.0
Inchi Key ZTCBOAIWPIKLEJ-DAMXAWHRSA-N
Silicos It Class Moderately soluble
Fcsp3 0.7941176470588235
Logs -4.992
Rotatable Bond Count 6.0
Logd 3.749
Synonyms bruceajavanin a
Esol Class Poorly soluble
Functional Groups CC(=O)C=CC, CC(=O)OC, CC(=O)O[C@H](C)OC, CC1(C)O[C@H]1C, CC=C(C)C
Compound Name Bruceajavanin A
Prediction Hob Swissadme 0.0
Exact Mass 568.34
Formal Charge 0.0
Monoisotopic Mass 568.34
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 568.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -6.643156200000003
Inchi InChI=1S/C34H48O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,13,15,20-22,24-25,27-29H,10,12,14,16-17H2,1-9H3/t20-,21-,22+,24+,25-,27+,28-,29-,32-,33+,34-/m0/s1
Smiles CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@@H](O[C@@H]5OC(=O)C)[C@H]6C(O6)(C)C)C)C
Nring 6.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Triterpenoids

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