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(1R,2S,4R,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol

PubChem CID: 53486207

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Compound Synonyms AKOS025402319, AC-8053
Topological Polar Surface Area 38.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 694.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1R,2S,4R,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Prediction Hob 1.0
Xlogp 6.5
Molecular Formula C27H44O3
Prediction Swissadme 0.0
Inchi Key GMBQZIIUCVWOCD-FHDSXHSESA-N
Fcsp3 1.0
Logs -5.98
Rotatable Bond Count 0.0
Logd 4.96
Compound Name (1R,2S,4R,6R,7S,8R,9S,12S,13S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
Prediction Hob Swissadme 0.0
Exact Mass 416.329
Formal Charge 0.0
Monoisotopic Mass 416.329
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 416.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Esol -6.511905200000001
Inchi InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16?,17-,18?,19?,20+,21-,22-,23+,24-,25-,26-,27+/m0/s1
Smiles C[C@H]1[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5[C@@]4(CCC(C5)O)C)C)O[C@]16CCC(CO6)C
Nring 6.0
Defined Bond Stereocenter Count 0.0

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