[(1S,2S,7R,8R,9S,10S,12S,13S,16R)-7,8-diacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-10-yl] acetate
PubChem CID: 101168104
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,7R,8R,9S,10S,12S,13S,16R)-7,8-diacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C26H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEMPEONKEQVDQO-UIRZBXBUSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.697 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.747 |
| Compound Name | [(1S,2S,7R,8R,9S,10S,12S,13S,16R)-7,8-diacetyloxy-4,12,13-trihydroxy-5,9-dimethyl-2-prop-1-en-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-4-en-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.123296800000001 |
| Inchi | InChI=1S/C26H36O10/c1-11(2)25-9-16(30)12(3)19(25)20(35-14(5)28)22(36-15(6)29)24(7)18(34-13(4)27)8-17(31)26(32)10-33-23(25)21(24)26/h17-23,30-32H,1,8-10H2,2-7H3/t17-,18-,19?,20+,21-,22-,23-,24+,25+,26-/m0/s1 |
| Smiles | CC1=C(C[C@]2(C1[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@@]4([C@H]3[C@@H]2OC4)O)O)OC(=O)C)C)OC(=O)C)OC(=O)C)C(=C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients