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(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol

PubChem CID: 101667990

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Compound Synonyms Markogenin, HY-N12168, DA-55237, CS-0892752
Topological Polar Surface Area 58.9
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 726.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
Prediction Hob 0.0
Xlogp 5.5
Molecular Formula C27H44O4
Prediction Swissadme 0.0
Inchi Key FWCXELAAYFYCSR-XTOHQWFCSA-N
Fcsp3 1.0
Logs -5.111
Rotatable Bond Count 0.0
Logd 4.779
Compound Name (1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16-diol
Prediction Hob Swissadme 0.0
Exact Mass 432.324
Formal Charge 0.0
Monoisotopic Mass 432.324
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 432.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -5.999999000000001
Inchi InChI=1S/C27H44O4/c1-15-7-10-27(30-14-15)16(2)24-23(31-27)12-20-18-6-5-17-11-21(28)22(29)13-26(17,4)19(18)8-9-25(20,24)3/h15-24,28-29H,5-14H2,1-4H3/t15-,16-,17+,18+,19-,20-,21+,22-,23-,24-,25-,26-,27+/m0/s1
Smiles C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(C[C@@H]([C@@H](C6)O)O)C)C)C)OC1
Nring 6.0
Defined Bond Stereocenter Count 0.0

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