(1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
PubChem CID: 162881081
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob | 1.0 |
| Xlogp | 9.1 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CROIFUIXDDBNGA-ZLNMYLPYSA-N |
| Fcsp3 | 0.935483870967742 |
| Logs | -5.787 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.25 |
| Compound Name | (1S,3R,6S,8R,11S,12S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-4-methylideneheptan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.087481000000002 |
| Inchi | InChI=1S/C31H52O2/c1-19(2)26(33)21(4)17-20(3)22-11-13-29(8)24-10-9-23-27(5,6)25(32)12-14-30(23)18-31(24,30)16-15-28(22,29)7/h19-20,22-26,32-33H,4,9-18H2,1-3,5-8H3/t20-,22-,23+,24+,25+,26-,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H](CC(=C)[C@@H](C(C)C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients