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(8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

PubChem CID: 101630631

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Topological Polar Surface Area 154.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 934.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
Prediction Hob 0.0
Xlogp 0.1
Molecular Formula C27H40O9
Prediction Swissadme 0.0
Inchi Key FCCQEOVLAZYVQV-FQGVJWJYSA-N
Fcsp3 0.8518518518518519
Logs -3.237
Rotatable Bond Count 5.0
Logd 0.036
Compound Name (8R,9S,10R,13R,14S,17S)-14-hydroxy-10,13-dimethyl-17-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
Prediction Hob Swissadme 0.0
Exact Mass 508.267
Formal Charge 0.0
Monoisotopic Mass 508.267
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 508.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -2.751569600000001
Inchi InChI=1S/C27H40O9/c1-25-8-5-15(29)11-14(25)3-4-17-16(25)6-9-26(2)18(7-10-27(17,26)34)19(30)13-35-24-23(33)22(32)21(31)20(12-28)36-24/h11,16-18,20-24,28,31-34H,3-10,12-13H2,1-2H3/t16-,17+,18+,20+,21+,22-,23+,24+,25-,26+,27-/m0/s1
Smiles C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C
Nring 5.0
Defined Bond Stereocenter Count 0.0

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