CID 14239432
PubChem CID: 14239432
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 13902-99-3, (1S,2S,4Ar,8aR)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2S,4aR,8aR)-1-[(3S)-5-hydroxy-3-methylpentyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C20H38O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCHQEVJMCLOQAZ-NDLGOLERSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 5.0 |
| Compound Name | CID 14239432 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 310.287 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 310.287 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 310.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8372364 |
| Inchi | InChI=1S/C20H38O2/c1-15(10-14-21)7-8-17-19(4)12-6-11-18(2,3)16(19)9-13-20(17,5)22/h15-17,21-22H,6-14H2,1-5H3/t15-,16+,17-,19+,20-/m0/s1 |
| Smiles | C[C@@H](CC[C@H]1[C@@]2(CCCC([C@H]2CC[C@]1(C)O)(C)C)C)CCO |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Polygama (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Callophylla (Plant) Rel Props:Source_db:cmaup_ingredients