(4aR,6bR,10S,12aR)-1,10-dihydroxy-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: 5321294
Connections displayed (default: 10).
Loading graph...
| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | KFALHTDSQSJCFC-GDMMYRHESA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Compound Name | (4aR,6bR,10S,12aR)-1,10-dihydroxy-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 | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,6bR,10S,12aR)-1,10-dihydroxy-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 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -6.573002000000002 |
| Inchi | InChI=1S/C30H48O4/c1-25(2)14-16-30(24(33)34)17-15-28(6)18(22(30)23(25)32)8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-29(20,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19?,20?,21-,22?,23?,27-,28?,29+,30-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4C3(CC[C@@]5(C4C(C(CC5)(C)C)O)C(=O)O)C)C)(C)C)O |
| Xlogp | 6.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H48O4 |
- 1. Outgoing r'ship
FOUND_INto/from Styrax Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients