(4aR,6bR,10S,12aR)-5,6,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 5317047
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| Topological Polar Surface Area | 98.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,6bR,10S,12aR)-5,6,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BUOLSBLQAQNNJC-QTXSNOKUSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.865 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.039 |
| Compound Name | (4aR,6bR,10S,12aR)-5,6,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-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 | 488.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 488.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.5209958000000015 |
| Inchi | InChI=1S/C30H48O5/c1-25(2)14-15-30(24(34)35)18(16-25)17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)22(32)23(30)33/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18?,19?,20?,21-,22?,23?,27-,28+,29?,30+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(C(C([C@@]5(C4CC(CC5)(C)C)C(=O)O)O)O)C)C)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Entada Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Japonica (Plant) Rel Props:Source_db:cmaup_ingredients