Thiersindole C
PubChem CID: 11058587
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| Compound Synonyms | Thiersindole C, (1S,2S,5R,6S)-5-(1H-Indol-3-ylmethyl)-1,5,6-trimethyl-1-(4-methylpent-3-enyl)-2,3,4,6,7,8-hexahydronaphthalen-2-ol, CHEBI:213205, 610317-22-1 |
|---|---|
| Topological Polar Surface Area | 36.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,5R,6S)-5-(1H-indol-3-ylmethyl)-1,5,6-trimethyl-1-(4-methylpent-3-enyl)-2,3,4,6,7,8-hexahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Molecular Formula | C28H39NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCYNSSRIJRLWML-QGQKXLEHSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.289 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.759 |
| Compound Name | Thiersindole C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 405.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.303 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 405.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6127812000000015 |
| Inchi | InChI=1S/C28H39NO/c1-19(2)9-8-16-27(4)23-13-12-20(3)28(5,24(23)14-15-26(27)30)17-21-18-29-25-11-7-6-10-22(21)25/h6-7,9-11,18,20,26,29-30H,8,12-17H2,1-5H3/t20-,26-,27-,28+/m0/s1 |
| Smiles | C[C@H]1CCC2=C([C@]1(C)CC3=CNC4=CC=CC=C43)CC[C@@H]([C@@]2(C)CCC=C(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Legendrei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persea Obovatifolia (Plant) Rel Props:Source_db:cmaup_ingredients