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(3S,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,14-triol

PubChem CID: 101426135

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Topological Polar Surface Area 80.9
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 877.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (3S,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,14-triol
Prediction Hob 0.0
Xlogp 5.8
Molecular Formula C30H50O4
Prediction Swissadme 0.0
Inchi Key GYVFIYVFWBINEN-SSCWMUSKSA-N
Fcsp3 0.9333333333333332
Logs -4.878
Rotatable Bond Count 1.0
Logd 4.066
Compound Name (3S,4aR,6aR,6bS,8R,8aS,12aS,14R,14aR,14bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8,14-triol
Prediction Hob Swissadme 0.0
Exact Mass 474.371
Formal Charge 0.0
Monoisotopic Mass 474.371
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 474.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -6.396501200000002
Inchi InChI=1S/C30H50O4/c1-25(2)12-13-30(17-31)19(15-25)18-14-20(32)24-27(5)10-9-22(33)26(3,4)21(27)8-11-28(24,6)29(18,7)16-23(30)34/h14,19-24,31-34H,8-13,15-17H2,1-7H3/t19-,20+,21-,22-,23+,24+,27-,28+,29+,30+/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2[C@@H](C=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)O)C)(C)C)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

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