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3-[(3S,5S,8R,9S,10S,13R,14S,15S,17R)-14,15-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-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: 162901343

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Topological Polar Surface Area 115.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 968.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name 3-[(3S,5S,8R,9S,10S,13R,14S,15S,17R)-14,15-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-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 2.1
Molecular Formula C30H46O8
Prediction Swissadme 0.0
Inchi Key MKAWBADWUNBVAW-PGJQYQLYSA-N
Fcsp3 0.9
Logs -4.359
Rotatable Bond Count 4.0
Logd 3.615
Compound Name 3-[(3S,5S,8R,9S,10S,13R,14S,15S,17R)-14,15-dihydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-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 534.319
Formal Charge 0.0
Monoisotopic Mass 534.319
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 534.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -4.195178000000002
Inchi InChI=1S/C30H46O8/c1-16-27(33)23(35-4)14-26(37-16)38-19-7-9-28(2)18(12-19)5-6-21-20(28)8-10-29(3)22(13-24(31)30(21,29)34)17-11-25(32)36-15-17/h11,16,18-24,26-27,31,33-34H,5-10,12-15H2,1-4H3/t16-,18+,19+,20+,21-,22-,23-,24+,26+,27+,28+,29-,30-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4([C@H](C[C@@H]5C6=CC(=O)OC6)O)O)C)C)OC)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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