[(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate
PubChem CID: 162907155
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| Topological Polar Surface Area | 78.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 766.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C26H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYVLZGIMHLUVRG-OUVCVVHRSA-N |
| Fcsp3 | 0.7307692307692307 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(Z)-5-[(1S,2R,4aR,8aR)-5-(acetyloxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.282 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 448.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 448.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.111620000000002 |
| Inchi | InChI=1S/C26H40O6/c1-18-10-13-26(6)23(17-32-21(4)29)8-7-9-24(26)25(18,5)14-11-22(16-31-20(3)28)12-15-30-19(2)27/h8,12,18,24H,7,9-11,13-17H2,1-6H3/b22-12-/t18-,24-,25+,26+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/COC(=O)C)/COC(=O)C)CCC=C2COC(=O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Menispermum Canadense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Petasites Kablikianus (Plant) Rel Props:Source_db:cmaup_ingredients