Tripterygone
PubChem CID: 197388
Connections displayed (default: 10).
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| Compound Synonyms | Tripterygone, 138570-50-0, 3-Hydroxy-25-norfriedel-3,1(10)-dien-2-one-30-oic acid, 10-hydroxy-2,4a,6a,8a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,6a,6b,7,8,13,14,14b-dodecahydropicene-2-carboxylic acid, DTXSID20930153, 10-HYDROXY-2,4A,6A,8A,9,14A-HEXAMETHYL-11-OXO-1,2,3,4,4A,5,6,6A,6B,7,8,8A,11,12B,13,14,14A,14B-OCTADECAHYDROPICENE-2-CARBOXYLIC ACID |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-2,4a,6a,8a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,6a,6b,7,8,13,14,14b-dodecahydropicene-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C29H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWXSHQWMMUKHDX-UHFFFAOYSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -5.129 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.344 |
| Compound Name | Tripterygone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.8642362000000015 |
| Inchi | InChI=1S/C29H42O4/c1-17-23(31)21(30)15-20-18-7-10-29(6)22-16-26(3,24(32)33)12-11-25(22,2)13-14-28(29,5)19(18)8-9-27(17,20)4/h15,18-19,22,31H,7-14,16H2,1-6H3,(H,32,33) |
| Smiles | CC1=C(C(=O)C=C2C1(CCC3C2CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients