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3-[(3S,5S,8R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PubChem CID: 162994051

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Topological Polar Surface Area 87.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 703.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name 3-[(3S,5S,8R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp 1.4
Molecular Formula C23H34O5
Prediction Swissadme 1.0
Inchi Key CDMVQQAHEQVSMF-MINMNCFMSA-N
Fcsp3 0.8695652173913043
Logs -3.512
Rotatable Bond Count 2.0
Logd 2.738
Compound Name 3-[(3S,5S,8R,9R,10R,13R,14S,17R)-3,14-dihydroxy-10-(hydroxymethyl)-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 390.241
Formal Charge 0.0
Monoisotopic Mass 390.241
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 390.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -3.0238240000000007
Inchi InChI=1S/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1
Smiles C[C@]12CC[C@@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O)CO
Nring 5.0
Defined Bond Stereocenter Count 0.0

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