[(1S,4S,6R,9S,10R,13R,14R)-14-[(1'S,2R,4R,4'S,6'R,9'S,10'R,13'R)-6'-acetyloxy-5',5',9'-trimethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-2-yl]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 162954657
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,4S,6R,9S,10R,13R,14R)-14-[(1'S,2R,4R,4'S,6'R,9'S,10'R,13'R)-6'-acetyloxy-5',5',9'-trimethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-2-yl]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 10.8 |
| Molecular Formula | C44H68O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKMVMLLOAWNBGY-GVIYZGDLSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -7.566 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.971 |
| Compound Name | [(1S,4S,6R,9S,10R,13R,14R)-14-[(1'S,2R,4R,4'S,6'R,9'S,10'R,13'R)-6'-acetyloxy-5',5',9'-trimethylspiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]-2-yl]-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.502 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.502 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 693.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -10.5855364 |
| Inchi | InChI=1S/C44H68O6/c1-26(45)48-35-15-17-40(7)31(38(35,3)4)13-19-42-21-28(9-11-33(40)42)30(23-42)37-47-25-44(50-37)24-43-20-14-32-39(5,6)36(49-27(2)46)16-18-41(32,8)34(43)12-10-29(44)22-43/h28-37H,9-25H2,1-8H3/t28-,29-,30-,31-,32-,33+,34+,35-,36-,37-,40-,41-,42+,43+,44+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4[C@@H]5OC[C@@]6(O5)C[C@@]78CC[C@H]9[C@]([C@@H]7CC[C@@H]6C8)(CC[C@H](C9(C)C)OC(=O)C)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients