[(1S,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 162993292
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 773.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.4 |
| Molecular Formula | C31H52O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ISALEXQURCJBTI-GOUJMKNKSA-N |
| Fcsp3 | 0.967741935483871 |
| Logs | -4.645 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.763 |
| Compound Name | [(1S,3R,6S,7S,8R,11R,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| 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 | -8.768181000000002 |
| Inchi | InChI=1S/C31H52O2/c1-20(2)9-8-10-21(3)24-13-15-29(7)27-12-11-25-22(4)26(33-23(5)32)14-16-30(25)19-31(27,30)18-17-28(24,29)6/h20-22,24-27H,8-19H2,1-7H3/t21-,22+,24-,25-,26+,27-,28-,29+,30-,31+/m1/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1OC(=O)C)C)[C@H](C)CCCC(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