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Ambreinolide

PubChem CID: 11807560

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Compound Synonyms Ambreinolide, Ambreinolid, (+)-Ambreinolide, 468-84-8, EINECS 207-413-7, 8M8TY60818, AMBREINOLIDE, (+)-, UNII-8M8TY60818, DTXSID10883386, 3H-Naphtho(2,1-b)pyran-3-one, dodecahydro-4a,7,7,10a-tetramethyl-, (4aR,6aS,10aS,10bR)-, 3H-Naphtho[2,1-b]pyran-3-one, dodecahydro-4a,7,7,10a-tetramethyl-, (4aR,6aS,10aS,10bR)-, 3H-Naphtho(2,1-b)pyran-3-one, dodecahydro-4a,7,7,10a-tetramethyl-, (4aR-(4aalpha,6abeta,10aalpha,10bbeta))-, 14,15,16-Trinorlabdan-13-oic acid, 8-hydroxy-, delta-lactone, 14,15,16-Trinorlabdan-13-oic acid, 8-hydroxy-, .delta.-lactone, 1-Naphthalenepropionic acid, decahydro-2-hydroxy-2,5,5,8a-tetramethyl-,delta-lactone, (4AR,6AS,10AS,10BR)-DODECAHYDRO-4A,7,7,10A-TETRAMETHYL-3H-NAPHTHO(2,1-B)PYRAN-3-ONE, 1-NAPHTHALENEPROPIONIC ACID, DECAHYDRO-2-HYDROXY-2,5,5,8A-TETRAMETHYL-, .DELTA.-LACTONE, 3H-NAPHTHO(2,1-B)PYRAN-3-ONE, DODECAHYDRO-4A,7,7,10A-TETRAMETHYL-, (4AR-(4A.ALPHA.,6A.BETA.,10A.ALPHA.,10B.BETA.))-, DTXSID90275967, (4aR,6aS,10aS,10bR)-Dodecahydro-4a,7,7,10a-tetramethyl-3H-naphtho[2,1-b]pyran-3-one, (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo(f)chromen-3-one, (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one, SCHEMBL5148266, DTXCID40227330, OXLWUQRYCMJFSG-UWWPHRKUSA-N, DTXCID901022921, 21288-58-4, Q27896558, 1-Naphthalenepropionic acid, decahydro-2-hydroxy-2,5,5,8a-tetramethyl-, delta-lactone, (4AR-(4aalpha,6abeta,10aalpha,10bbeta))-dodecahydro-4a,7,7,10a-tetramethyl-3H-naphth(2,1-b)pyran-3-one, 207-413-7
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 19.0
Isotope Atom Count 0.0
Molecular Complexity 400.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (4aR,6aS,10aS,10bR)-4a,7,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-one
Prediction Hob 1.0
Xlogp 4.7
Molecular Formula C17H28O2
Prediction Swissadme 0.0
Inchi Key OXLWUQRYCMJFSG-UWWPHRKUSA-N
Fcsp3 0.9411764705882352
Logs -5.069
Rotatable Bond Count 0.0
Logd 3.917
Compound Name Ambreinolide
Prediction Hob Swissadme 0.0
Exact Mass 264.209
Formal Charge 0.0
Monoisotopic Mass 264.209
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 264.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -4.421435799999999
Inchi InChI=1S/C17H28O2/c1-15(2)9-5-10-16(3)12(15)8-11-17(4)13(16)6-7-14(18)19-17/h12-13H,5-11H2,1-4H3/t12-,13+,16-,17+/m0/s1
Smiles C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCC(=O)O3)C)(C)C
Nring 3.0
Defined Bond Stereocenter Count 0.0