[(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R)-2',13'-diacetyloxy-1',7',9',10'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate
PubChem CID: 5321727
Connections displayed (default: 10).
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R)-2',13'-diacetyloxy-1',7',9',10'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C26H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZAGLSLWTPIHTC-HBQJDUTBSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -3.965 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.484 |
| Compound Name | [(1'S,2S,2'S,3'R,5'S,7'S,8'S,9'R,10'R)-2',13'-diacetyloxy-1',7',9',10'-tetrahydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0094898000000017 |
| Inchi | InChI=1S/C26H38O11/c1-11-15(35-12(2)27)9-26(33)22(37-14(4)29)20-24(7,21(32)19(31)18(11)23(26,5)6)16(30)8-17(36-13(3)28)25(20)10-34-25/h15-17,19-22,30-33H,8-10H2,1-7H3/t15?,16-,17-,19+,20-,21-,22-,24+,25-,26+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@]4([C@H]3[C@@H]([C@@](C2(C)C)(CC1OC(=O)C)O)OC(=O)C)CO4)OC(=O)C)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients