Sugetriol
PubChem CID: 46173922
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| Compound Synonyms | Sugetriol, CHEBI:81138, C17502, Q27155095 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,6S,7S,9S,10S)-4,10,11,11-tetramethyltricyclo[5.3.1.01,5]undec-4-ene-3,6,9-triol |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C15H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VHGXIMBEBNQFKD-FVBIHALLSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.126 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.161 |
| Compound Name | Sugetriol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7636948 |
| Inchi | InChI=1S/C15H24O3/c1-7-11(17)6-15-8(2)10(16)5-9(14(15,3)4)13(18)12(7)15/h8-11,13,16-18H,5-6H2,1-4H3/t8-,9-,10+,11+,13+,15?/m1/s1 |
| Smiles | C[C@@H]1[C@H](C[C@@H]2[C@@H](C3=C([C@H](CC13C2(C)C)O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all