(1R,2R,4S,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID: 11553935
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2R,4S,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.8 |
| Molecular Formula | C30H46O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIKNKYMMENGHMR-XBTLXHJMSA-N |
| Fcsp3 | 0.8 |
| Logs | -7.323 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.531 |
| Compound Name | (1R,2R,4S,6S)-6-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]oxy]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 438.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 438.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.0761652 |
| Inchi | InChI=1S/C30H46O2/c1-18(2)21-14-19-10-11-24-27(3,4)12-9-13-29(24,7)22(19)17-23(21)32-26-16-20-15-25(31)30(26,8)28(20,5)6/h14,17-18,20,24-26,31H,9-13,15-16H2,1-8H3/t20-,24-,25+,26-,29+,30+/m0/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)O[C@H]4C[C@@H]5C[C@H]([C@]4(C5(C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Oxylobum (Plant) Rel Props:Source_db:cmaup_ingredients