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(2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

PubChem CID: 163014890

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Topological Polar Surface Area 77.8
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 907.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 1.0
Xlogp 5.9
Molecular Formula C30H48O4
Prediction Swissadme 0.0
Inchi Key CZWBKSDPBWNHGO-FMVZXYMDSA-N
Fcsp3 0.9
Logs -3.738
Rotatable Bond Count 2.0
Logd 4.143
Compound Name (2R,4aS,6aS,6aS,6bR,8aS,10S,12aR,14bS)-10-hydroxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 472.355
Formal Charge 0.0
Monoisotopic Mass 472.355
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 472.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.355802000000002
Inchi InChI=1S/C30H48O4/c1-25(2)21-9-12-29(6)22(27(21,4)11-10-23(25)32)8-7-19-20-17-26(3,18-31)13-15-30(20,24(33)34)16-14-28(19,29)5/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22-,23-,26+,27-,28+,29+,30+/m0/s1
Smiles C[C@]1(CC[C@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)CO
Nring 5.0
Defined Bond Stereocenter Count 0.0

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