(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-diacetyloxy-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: 10578719
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL503275 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-diacetyloxy-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 | 7.5 |
| Molecular Formula | C34H52O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVUFWBWAZNPNAT-LMUYBSRQSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -5.219 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.615 |
| Compound Name | (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-5,10-diacetyloxy-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 | 556.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.376 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 556.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.674460800000002 |
| Inchi | InChI=1S/C34H52O6/c1-20(35)39-26-13-14-31(7)24(30(26,5)6)12-15-32(8)25(31)11-10-22-23-18-29(3,4)16-17-34(23,28(37)38)27(40-21(2)36)19-33(22,32)9/h10,23-27H,11-19H2,1-9H3,(H,37,38)/t23-,24+,25-,26+,27-,31+,32-,33-,34-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)OC(=O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients