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(8R,10R,13R)-17-[(2R)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

PubChem CID: 5316971

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Topological Polar Surface Area 57.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 809.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (8R,10R,13R)-17-[(2R)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Prediction Hob 1.0
Xlogp 7.2
Molecular Formula C30H50O3
Prediction Swissadme 0.0
Inchi Key UFJPCTSKTPSJTK-DHTYZGBJSA-N
Fcsp3 0.9
Logs -5.603
Rotatable Bond Count 5.0
Logd 4.551
Compound Name (8R,10R,13R)-17-[(2R)-1,2-dihydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Prediction Hob Swissadme 0.0
Exact Mass 458.376
Formal Charge 0.0
Monoisotopic Mass 458.376
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 458.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 0.0
Esol -6.871207400000001
Inchi InChI=1S/C30H50O3/c1-20(2)9-8-15-30(33,19-31)22-12-17-28(6)21(22)10-11-24-27(5)16-14-25(32)26(3,4)23(27)13-18-29(24,28)7/h9,21-24,31,33H,8,10-19H2,1-7H3/t21-,22?,23?,24?,27+,28?,29-,30+/m1/s1
Smiles CC(=CCC[C@](CO)(C1CCC2([C@@H]1CCC3[C@]2(CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C)O)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

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