dimethyl (3S,4S,4aR,5R,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,5,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
PubChem CID: 44567119
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL449448 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | dimethyl (3S,4S,4aR,5R,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,5,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C32H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFIRESUMIYOQOA-LCKMQYNLSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 4.0 |
| Compound Name | dimethyl (3S,4S,4aR,5R,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,5,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.356 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 546.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 546.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.794519000000001 |
| Inchi | InChI=1S/C32H50O7/c1-18-11-14-32(26(36)39-8)16-15-28(3)19(23(32)31(18,6)37)9-10-21-27(2)13-12-22(34)30(5,25(35)38-7)24(27)20(33)17-29(21,28)4/h9,18,20-24,33-34,37H,10-17H2,1-8H3/t18-,20-,21-,22+,23-,24-,27-,28-,29-,30-,31-,32+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)O)C)O)C)[C@@H]2[C@]1(C)O)C)C(=O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients