(1R,2R,4aR,4bS,6aR,10S,10aS,12aR)-2-acetyl-1-(carboxymethyl)-10-hydroxy-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid
PubChem CID: 53393003
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,4aR,4bS,6aR,10S,10aS,12aR)-2-acetyl-1-(carboxymethyl)-10-hydroxy-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C28H42O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JUUXDECCNZAWHS-HNXZJSRPSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -3.782 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.638 |
| Compound Name | (1R,2R,4aR,4bS,6aR,10S,10aS,12aR)-2-acetyl-1-(carboxymethyl)-10-hydroxy-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysene-6a-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 474.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 474.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.931655600000002 |
| Inchi | InChI=1S/C28H42O6/c1-16(29)17-9-10-27(6)19(25(17,4)15-20(30)31)8-7-18-21-22(32)24(2,3)11-13-28(21,23(33)34)14-12-26(18,27)5/h7,17,19,21-22,32H,8-15H2,1-6H3,(H,30,31)(H,33,34)/t17-,19+,21+,22-,25-,26+,27+,28-/m0/s1 |
| Smiles | CC(=O)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC(=O)O)CC=C3[C@]2(CC[C@@]4([C@H]3[C@@H](C(CC4)(C)C)O)C(=O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Callitropsis Funebris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vinca Herbacea (Plant) Rel Props:Source_db:cmaup_ingredients