(2S,4aS,5R,6R)-5-(1H-indol-3-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol
PubChem CID: 163188043
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| Topological Polar Surface Area | 36.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,4aS,5R,6R)-5-(1H-indol-3-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C23H31NO |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRFGMYZOHFCADE-NXWICYHLSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -5.014 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.791 |
| Compound Name | (2S,4aS,5R,6R)-5-(1H-indol-3-ylmethyl)-1,1,5,6-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 337.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 337.241 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 337.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3807434 |
| Inchi | InChI=1S/C23H31NO/c1-15-9-10-18-19(11-12-21(25)22(18,2)3)23(15,4)13-16-14-24-20-8-6-5-7-17(16)20/h5-8,10,14-15,19,21,24-25H,9,11-13H2,1-4H3/t15-,19-,21+,23-/m1/s1 |
| Smiles | C[C@@H]1CC=C2[C@H]([C@]1(C)CC3=CNC4=CC=CC=C43)CC[C@@H](C2(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Bidwillii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lupinus Albus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Orobanche Coerulescens (Plant) Rel Props:Source_db:cmaup_ingredients