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7-Oxostigmasterol

PubChem CID: 12044013

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Compound Synonyms 7-Oxostigmasterol, (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one, (3S,8S,9S,10R,13R,14S,17R)-17-((E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-7-one, CHEMBL2376389, SCHEMBL13833044, CHEBI:191553, DTXSID401316179, 36449-99-7, Stigmasta-5,22-dien-3.beta.-ol-3-one, (3S,8S,9S,10R,13R,14S,17R)-17-[(E,1R,4S)-4-ethyl-1,5-dimethyl-hex-2-enyl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC2CCCCC2C2CCC3CCCC3C12
Np Classifier Class Stigmastane steroids
Deep Smiles CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C=O)C=C[C@]6C)CC[C@@H]C6)O)))))))))))))))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CC2CCCCC2C2CCC3CCCC3C12
Classyfire Subclass Stigmastanes and derivatives
Isotope Atom Count 0.0
Molecular Complexity 748.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 7.5
Gsk 4 400 Rule False
Molecular Formula C29H46O2
Scaffold Graph Node Bond Level O=C1C=C2CCCCC2C2CCC3CCCC3C12
Prediction Swissadme 0.0
Inchi Key UKMCCFHULJHJNS-RVFLFKIDSA-N
Silicos It Class Moderately soluble
Fcsp3 0.8275862068965517
Logs -6.158
Rotatable Bond Count 5.0
Logd 5.456
Synonyms 7-oxostigmasterol
Esol Class Poorly soluble
Functional Groups C/C=C/C, CC(C)=CC(C)=O, CO
Compound Name 7-Oxostigmasterol
Prediction Hob Swissadme 0.0
Exact Mass 426.35
Formal Charge 0.0
Monoisotopic Mass 426.35
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 426.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -6.874147000000001
Inchi InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h8-9,17-20,22-25,27,30H,7,10-16H2,1-6H3/b9-8+/t19-,20-,22+,23-,24+,25+,27+,28+,29-/m1/s1
Smiles CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C(C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 1.0
Egan Rule False
Np Classifier Superclass Steroids

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