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6beta-Hydroxystigmast-4-en-3-one

PubChem CID: 9823926

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Compound Synonyms 6beta-Hydroxystigmast-4-en-3-one, 36450-02-9, (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one, (6R,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-ethyl-6-methylheptan-2-yl)-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthren-3-one, Stigmast-4-en-6-ol-3-one, 6b-Hydroxystigmast-4-en-3-one, Stigmast-4-en-6, A-ol-3-one, CHEBI:69321, 6, A-Hydroxystigmast-4-en-3-one, DTXSID401307514, Stigmast-4-ene-6.beta.-ol-3-one, 6I(2)-Hydroxystigmast-4-en-3-one, AKOS040761207, FS-9809, CS-0023171, Q27137663, (1R,3aS,3bS,5R,9aR,9bS,11aR)-1-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-5-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-one, (24R)-6-Hydroxystigmast-4-en-3-one, 6-Hydroxy-4-stigmasten-3-one, 6-Hydroxysitostenone, 6-Hydroxystigmast-4-en-3-one, (6R,8S,9S,10R,13R,14S,17R)-17-[(1R,4R)-4-ethyl-1,5-dimethyl-hexyl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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 CC1CCC2C(CCC3C4CCCC4CCC23)C1
Np Classifier Class Stigmastane steroids
Deep Smiles CC[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H]C=CC=O)CC[C@]%106C)))))))O))))))))))))C
Heavy Atom Count 31.0
Classyfire Class Steroids and steroid derivatives
Scaffold Graph Node Level OC1CCC2C(CCC3C4CCCC4CCC23)C1
Classyfire Subclass Stigmastanes and derivatives
Isotope Atom Count 0.0
Molecular Complexity 708.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (6R,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Prediction Hob 0.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 8.0
Gsk 4 400 Rule False
Molecular Formula C29H48O2
Scaffold Graph Node Bond Level O=C1C=C2CCC3C4CCCC4CCC3C2CC1
Prediction Swissadme 0.0
Inchi Key IWNCBADONFSAAW-NFVQQQKOSA-N
Silicos It Class Poorly soluble
Fcsp3 0.896551724137931
Logs -5.703
Rotatable Bond Count 6.0
Logd 6.884
Synonyms 6-beta-hydroxy-stigmast-4-en-3-one, 6beta-hydroxy-4-stigmasten-3-one, 6beta-hydroxy-stigmast-4-er-3-one, 6h-beta-hydroxy-4-stigmasten-3-one, 6β-hydroxystigmast-4-en-3-one
Esol Class Poorly soluble
Functional Groups CC(=O)C=C(C)C, CO
Compound Name 6beta-Hydroxystigmast-4-en-3-one
Prediction Hob Swissadme 0.0
Exact Mass 428.365
Formal Charge 0.0
Monoisotopic Mass 428.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 428.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -7.141946200000002
Inchi InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-20,22-25,27,31H,7-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,27-,28-,29-/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C)C(C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Steroids