[(1S,3R,5S,7S,8S,9R,10R,13S)-10,13-diacetyloxy-1,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 5321659
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | DCJIAHGHYNSCLY-IKUFABFJSA-N |
| Fcsp3 | 0.7307692307692307 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Compound Name | [(1S,3R,5S,7S,8S,9R,10R,13S)-10,13-diacetyloxy-1,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.252 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 494.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3R,5S,7S,8S,9R,10R,13S)-10,13-diacetyloxy-1,7,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.756102200000002 |
| Inchi | InChI=1S/C26H38O9/c1-12-17-10-26(32)11-19(34-15(4)28)13(2)21(24(26,6)7)22(35-16(5)29)23(31)25(17,8)20(30)9-18(12)33-14(3)27/h17-20,22-23,30-32H,1,9-11H2,2-8H3/t17-,18+,19+,20+,22-,23+,25+,26+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)O)C)O)OC(=O)C |
| Xlogp | 0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C26H38O9 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients