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(1R,3S,5S,8R,9S,10R,13S,17S)-4,4,8,10,13-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol

PubChem CID: 42632429

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Topological Polar Surface Area 40.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 789.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (1R,3S,5S,8R,9S,10R,13S,17S)-4,4,8,10,13-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
Prediction Hob 1.0
Xlogp 8.4
Molecular Formula C30H50O2
Prediction Swissadme 0.0
Inchi Key YTDWFQYMAFQRGV-BIMLBXDVSA-N
Fcsp3 0.8666666666666667
Logs -5.741
Rotatable Bond Count 4.0
Logd 4.957
Compound Name (1R,3S,5S,8R,9S,10R,13S,17S)-4,4,8,10,13-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
Prediction Hob Swissadme 0.0
Exact Mass 442.381
Formal Charge 0.0
Monoisotopic Mass 442.381
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 442.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.606613600000001
Inchi InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-12-13-23-28(21,6)16-15-24-29(23,7)17-14-22-27(4,5)25(31)18-26(32)30(22,24)8/h10,13,20-22,24-26,31-32H,9,11-12,14-18H2,1-8H3/t20-,21-,22-,24-,25-,26+,28-,29-,30-/m0/s1
Smiles C[C@@H](CCC=C(C)C)[C@@H]1CC=C2[C@]1(CC[C@H]3[C@]2(CC[C@@H]4[C@@]3([C@@H](C[C@@H](C4(C)C)O)O)C)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

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