[(3R,4R,5R,7S,10R,12R)-11,12-diacetyloxy-1,7-dihydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-4-yl] acetate
PubChem CID: 6326127
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3R,4R,5R,7S,10R,12R)-11,12-diacetyloxy-1,7-dihydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C26H36O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFABTNFZWMLARJ-TYYSKXEMSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.428 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.881 |
| Compound Name | [(3R,4R,5R,7S,10R,12R)-11,12-diacetyloxy-1,7-dihydroxy-10,14,17-trimethyl-6-methylidene-16-oxatetracyclo[11.3.1.03,14.05,10]heptadec-13(17)-en-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 492.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 492.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 492.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.781403000000002 |
| Inchi | InChI=1S/C26H36O9/c1-12-18(30)8-9-24(6)19(12)21(33-14(3)27)17-10-26(31)13(2)20(25(17,7)11-32-26)22(34-15(4)28)23(24)35-16(5)29/h17-19,21-23,30-31H,1,8-11H2,2-7H3/t17-,18-,19-,21+,22+,23?,24+,25?,26?/m0/s1 |
| Smiles | CC1=C2[C@H](C([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@H]4C2(COC1(C4)O)C)OC(=O)C)O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients