[(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2S,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 162917069
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2S,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 11.0 |
| Molecular Formula | C33H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XANCISIMFMVUPX-CAVXGYIDSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -7.075 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.77 |
| Compound Name | [(1S,3R,6S,8S,11R,12S,15R,16R)-15-[(2S,5R)-5,6-dimethylhept-6-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 482.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.295016600000002 |
| Inchi | InChI=1S/C33H54O2/c1-21(2)22(3)10-11-23(4)25-14-16-31(9)27-13-12-26-29(6,7)28(35-24(5)34)15-17-32(26)20-33(27,32)19-18-30(25,31)8/h22-23,25-28H,1,10-20H2,2-9H3/t22-,23+,25-,26-,27-,28+,30-,31+,32-,33+/m1/s1 |
| Smiles | C[C@@H](CC[C@@H](C)C(=C)C)[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)OC(=O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Digitalis Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients