This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

3-Dehydroteasterone

PubChem CID: 14353979

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Compound Synonyms 3-Dehydroteasterone, dehydroteasterone, 3,6-dioxo-Campestan-22R,23R-diol, DTXSID2040943, CHEBI:20000, 124853-28-7, (5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione, (22R,23R)-22,23-dihydroxy-5alpha-campestane-3,6-dione, (5alpha,22R,23R,24S)-22,23-dihydroxyergostane-3,6-dione, (22R,23R,24S)-22,23-dihydroxy-5alpha-ergostane-3,6-dione, (5S,8S,9S,10R,13S,14S,17R)-17-((2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-3,6-dione, SCHEMBL2167516, DTXCID0020943, LMST01030131, Q27109273
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 74.6
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21
Np Classifier Class Cholestane steroids
Deep Smiles O=CCC[C@][C@H]C6)C=O)C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H][C@H][C@@H][C@H]CC)C))C))O))O))C))))))C)))))))))C
Heavy Atom Count 32.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21
Classyfire Subclass Bile acids, alcohols and derivatives
Isotope Atom Count 0.0
Molecular Complexity 746.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 5.3
Gsk 4 400 Rule False
Molecular Formula C28H46O4
Scaffold Graph Node Bond Level O=C1CCC2C(C1)C(=O)CC1C3CCCC3CCC21
Prediction Swissadme 0.0
Inchi Key SVBMASFUJDIDJC-XFJIFGBKSA-N
Silicos It Class Moderately soluble
Fcsp3 0.9285714285714286
Logs -4.355
Rotatable Bond Count 5.0
Logd 4.554
Synonyms 3-dehydroteasterone
Esol Class Moderately soluble
Functional Groups CC(C)=O, CO
Compound Name 3-Dehydroteasterone
Prediction Hob Swissadme 0.0
Exact Mass 446.34
Formal Charge 0.0
Monoisotopic Mass 446.34
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 446.7
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -5.593166400000001
Inchi InChI=1S/C28H46O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-17,19-23,25-26,31-32H,7-14H2,1-6H3/t16-,17-,19-,20+,21-,22-,23+,25+,26+,27+,28+/m0/s1
Smiles C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Steroids

Back to Browse   Back to Home