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[(1S,2S,4S,5'R,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate

PubChem CID: 50989896

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Topological Polar Surface Area 44.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 851.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name [(1S,2S,4S,5'R,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
Prediction Hob 0.0
Xlogp 6.2
Molecular Formula C29H44O4
Prediction Swissadme 0.0
Inchi Key CZCROZIJKBXZDP-CINKSSDWSA-N
Fcsp3 0.896551724137931
Logs -5.526
Rotatable Bond Count 2.0
Logd 4.467
Compound Name [(1S,2S,4S,5'R,6R,7S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 456.324
Formal Charge 0.0
Monoisotopic Mass 456.324
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 456.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.470535400000002
Inchi InChI=1S/C29H44O4/c1-17-8-13-29(31-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)30)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26H,7-16H2,1-5H3/t17-,18+,21+,22-,23+,24+,25+,26?,27+,28+,29-/m1/s1
Smiles C[C@@H]1CC[C@@]2([C@H](C3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OC(=O)C)C)C)C)OC1
Nring 6.0
Defined Bond Stereocenter Count 0.0

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