Methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
PubChem CID: 5322123
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C31H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAWKLFCTKUTRCK-UHFFFAOYSA-N |
| Fcsp3 | 0.9032258064516128 |
| Logs | -4.949 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.75 |
| Compound Name | Methyl 10-hydroxy-2-(hydroxymethyl)-4a,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 486.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.811469400000002 |
| Inchi | InChI=1S/C31H50O4/c1-26(2)22-10-13-30(6)23(28(22,4)12-11-24(26)33)9-8-20-21-18-31(19-32,25(34)35-7)17-15-27(21,3)14-16-29(20,30)5/h8,21-24,32-33H,9-19H2,1-7H3 |
| Smiles | CC1(C2CCC3(C(C2(CCC1O)C)CC=C4C3(CCC5(C4CC(CC5)(CO)C(=O)OC)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients