2-[(1R,2S,3R,6R,8S,9S,10R,11R,12S,13S)-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-8-prop-1-en-2-yl-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
PubChem CID: 162913199
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1R,2S,3R,6R,8S,9S,10R,11R,12S,13S)-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-8-prop-1-en-2-yl-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C23H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SIBQZDWSQUHXLT-DRUXYLHTSA-N |
| Fcsp3 | 0.7391304347826086 |
| Logs | -2.98 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.305 |
| Compound Name | 2-[(1R,2S,3R,6R,8S,9S,10R,11R,12S,13S)-3-acetyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-8-prop-1-en-2-yl-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.799538800000001 |
| Inchi | InChI=1S/C23H30O11/c1-9(2)11-6-12-22-8-32-23(20(30)31-5,17(22)15(19(29)34-12)33-10(3)24)18(28)14(27)16(22)21(11,4)7-13(25)26/h11-12,14-18,27-28H,1,6-8H2,2-5H3,(H,25,26)/t11-,12+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1 |
| Smiles | CC(=C)[C@@H]1C[C@@H]2[C@@]34CO[C@@]([C@@H]3[C@H](C(=O)O2)OC(=O)C)([C@H]([C@@H]([C@@H]4[C@@]1(C)CC(=O)O)O)O)C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients