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2-(dimethylamino)ethyl (2Z)-2-[(1R,4bR,7S,8R,8aR,10aS)-8-acetyloxy-7-hydroxy-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate

PubChem CID: 5317211

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Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 791.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name 2-(dimethylamino)ethyl (2Z)-2-[(1R,4bR,7S,8R,8aR,10aS)-8-acetyloxy-7-hydroxy-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C25H39NO6
Prediction Swissadme 1.0
Inchi Key VSOOIUBBPUOYRM-WEYFELTASA-N
Fcsp3 0.8
Logs -3.897
Rotatable Bond Count 7.0
Logd 1.244
Compound Name 2-(dimethylamino)ethyl (2Z)-2-[(1R,4bR,7S,8R,8aR,10aS)-8-acetyloxy-7-hydroxy-1,4b,8-trimethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene]acetate
Prediction Hob Swissadme 0.0
Exact Mass 449.278
Formal Charge 0.0
Monoisotopic Mass 449.278
Hydrogen Bond Acceptor Count 7.0
Molecular Weight 449.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Esol -3.4695456000000013
Inchi InChI=1S/C25H39NO6/c1-15-17(13-22(30)31-12-11-26(5)6)7-8-18-23(15)19(28)14-20-24(18,3)10-9-21(29)25(20,4)32-16(2)27/h13,15,18,20-21,23,29H,7-12,14H2,1-6H3/b17-13-/t15-,18?,20+,21-,23-,24+,25+/m0/s1
Smiles C[C@@H]\1[C@H]2C(CC/C1=C/C(=O)OCCN(C)C)[C@]3(CC[C@@H]([C@]([C@@H]3CC2=O)(C)OC(=O)C)O)C
Nring 3.0
Defined Bond Stereocenter Count 1.0

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