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3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

PubChem CID: 6325039

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Topological Polar Surface Area 112.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob 0.0
Xlogp 1.7
Molecular Formula C30H42O8
Prediction Swissadme 0.0
Inchi Key XDINVKJVUMOLAN-IHHPVCIFSA-N
Fcsp3 0.8
Logs -4.658
Rotatable Bond Count 4.0
Logd 2.942
Compound Name 3-[(3S,5R,8R,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Prediction Hob Swissadme 0.0
Exact Mass 530.288
Formal Charge 0.0
Monoisotopic Mass 530.288
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 530.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -3.9559796000000027
Inchi InChI=1S/C30H42O8/c1-16-27(33)23(35-4)14-26(37-16)38-19-7-9-28(2)18(12-19)5-6-21-22(28)13-24(31)29(3)20(8-10-30(21,29)34)17-11-25(32)36-15-17/h11,13,16,18-21,23,26-27,33-34H,5-10,12,14-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,26-,27-,28-,29-,30-/m0/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]4C3=CC(=O)[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O
Nring 6.0
Defined Bond Stereocenter Count 0.0

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