(2R,4aS,6bR,12aS)-2,10,14b-trihydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid
PubChem CID: 5318119
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4aS,6bR,12aS)-2,10,14b-trihydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C29H44O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQJMQSQDWCQFBD-LJYRQACQSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.036 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.3 |
| Compound Name | (2R,4aS,6bR,12aS)-2,10,14b-trihydroxy-4a,6a,6b,9,9,12a-hexamethyl-13-oxo-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 488.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.314 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.229223000000002 |
| Inchi | InChI=1S/C29H44O6/c1-23(2)18-7-10-27(6)21(25(18,4)9-8-20(23)31)17(30)15-19-26(27,5)13-11-24(3)12-14-28(34,22(32)33)16-29(19,24)35/h15,18,20-21,31,34-35H,7-14,16H2,1-6H3,(H,32,33)/t18?,20?,21?,24-,25-,26?,27+,28+,29?/m0/s1 |
| Smiles | C[C@]12CC[C@@](CC1(C3=CC(=O)C4[C@]5(CCC(C(C5CC[C@]4(C3(CC2)C)C)(C)C)O)C)O)(C(=O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients