methyl (1R,4aR,6bR,9R,12aR)-4-acetyloxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate
PubChem CID: 5320898
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1R,4aR,6bR,9R,12aR)-4-acetyloxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C33H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORKHAVMKUJFJHK-UJDSZGKCSA-N |
| Fcsp3 | 0.8484848484848485 |
| Logs | -5.1 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.422 |
| Compound Name | methyl (1R,4aR,6bR,9R,12aR)-4-acetyloxy-9-(hydroxymethyl)-1,4a,6a,6b,9,12a-hexamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.736993400000002 |
| Inchi | InChI=1S/C33H50O6/c1-19-21(28(37)38-8)17-26(39-20(2)35)30(4)15-16-32(6)22(27(19)30)9-10-24-29(3)13-12-25(36)31(5,18-34)23(29)11-14-33(24,32)7/h9,19,21,23-24,26-27,34H,10-18H2,1-8H3/t19-,21?,23?,24?,26?,27?,29-,30-,31-,32?,33+/m0/s1 |
| Smiles | C[C@H]1C(CC([C@]2(C1C3=CCC4[C@]5(CCC(=O)[C@@](C5CC[C@]4(C3(CC2)C)C)(C)CO)C)C)OC(=O)C)C(=O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Source_db:cmaup_ingredients