[(1R,8R,10R,11S,15S)-21-acetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
PubChem CID: 23304640
Connections displayed (default: 10).
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| Topological Polar Surface Area | 145.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,8R,10R,11S,15S)-21-acetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C32H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYPRXGBHIMCFLS-RWKOEZKESA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.752 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.553 |
| Compound Name | [(1R,8R,10R,11S,15S)-21-acetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 586.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.599598838095241 |
| Inchi | InChI=1S/C32H42O10/c1-15(2)26(37)41-27-29(5)20-10-21(35)30(6)25(31(20,14-39-27)22(36)11-23(29)40-16(3)33)19(34)12-28(4)18(17-7-8-38-13-17)9-24-32(28,30)42-24/h7-8,13,15,18,20-25,27,35-36H,9-12,14H2,1-6H3/t18?,20?,21?,22?,23?,24-,25?,27?,28?,29+,30-,31+,32-/m1/s1 |
| Smiles | CC(C)C(=O)OC1[C@]2(C3CC([C@@]4(C([C@]3(CO1)C(CC2OC(=O)C)O)C(=O)CC5([C@]46[C@H](O6)CC5C7=COC=C7)C)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients