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methyl 4-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate

PubChem CID: 72701756

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Compound Synonyms CHEMBL2431147
Topological Polar Surface Area 63.6
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 735.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name methyl 4-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
Prediction Hob 0.0
Xlogp 4.1
Molecular Formula C24H34O4
Prediction Swissadme 1.0
Inchi Key XKVKXGBAWKDMBY-SPUBCZGMSA-N
Fcsp3 0.75
Logs -3.746
Rotatable Bond Count 5.0
Logd 1.624
Compound Name methyl 4-[(3S,5R,8R,9S,10S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-4-oxobutanoate
Prediction Hob Swissadme 0.0
Exact Mass 386.246
Formal Charge 0.0
Monoisotopic Mass 386.246
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 386.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -4.476898400000001
Inchi InChI=1S/C24H34O4/c1-23-12-10-16(25)14-15(23)4-5-17-18-6-7-20(21(26)8-9-22(27)28-3)24(18,2)13-11-19(17)23/h6-7,15-17,19,25H,4-5,8-14H2,1-3H3/t15-,16+,17+,19+,23+,24+/m1/s1
Smiles C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4(C3=CC=C4C(=O)CCC(=O)OC)C)O
Nring 4.0
Defined Bond Stereocenter Count 0.0