[(1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2,3,6,8-tetraacetyloxy-15-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 10650858
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2,3,6,8-tetraacetyloxy-15-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ONYJINZYRQAZKG-OMNZCLCYSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.535 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.021 |
| Compound Name | [(1S,2R,3R,4R,6S,8S,9S,10S,11S,13S,15R)-2,3,6,8-tetraacetyloxy-15-hydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 578.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.229261000000002 |
| Inchi | InChI=1S/C30H42O11/c1-13-19-10-20(37-14(2)31)24-29(9)22(39-16(4)33)11-21(38-15(3)32)28(7,8)25(29)23(40-17(5)34)27(41-18(6)35)30(24,12-19)26(13)36/h19-27,36H,1,10-12H2,2-9H3/t19-,20+,21+,22+,23-,24+,25-,26-,27+,29+,30+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)C)[C@@H](C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Gesneroides (Plant) Rel Props:Source_db:cmaup_ingredients