(4aR,6aR,6aR,6bR,10R,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-6a-carboxylic acid
PubChem CID: 44236362
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| Compound Synonyms | CHEMBL557099 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aR,6aR,6aR,6bR,10R,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-6a-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C30H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JIPGXRGBUPVACU-IBNURMDSSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.047 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.381 |
| Compound Name | (4aR,6aR,6aR,6bR,10R,12aR,14bR)-10-hydroxy-2,2,4a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,10,11,12,13,14b-dodecahydropicene-6a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.946409000000002 |
| Inchi | InChI=1S/C30H46O3/c1-25(2)14-15-27(5)16-17-30(24(32)33)19(20(27)18-25)8-9-22-28(6)12-11-23(31)26(3,4)21(28)10-13-29(22,30)7/h8,10,20,22-23,31H,9,11-18H2,1-7H3,(H,32,33)/t20-,22+,23+,27+,28-,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC=C5[C@@]4(CC[C@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all