[(1S,2S,3S,5S,8S,10S,14S)-2,14-diacetyloxy-10-methoxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 145972312
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| Compound Synonyms | CHEMBL4215379 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3S,5S,8S,10S,14S)-2,14-diacetyloxy-10-methoxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C27H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRKIMXIYQCTRAC-GVJOZBFQSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.12 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.86 |
| Compound Name | [(1S,2S,3S,5S,8S,10S,14S)-2,14-diacetyloxy-10-methoxy-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 | 476.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.279682000000002 |
| Inchi | InChI=1S/C27H40O7/c1-14-12-20(33-17(4)29)24-25(34-18(5)30)23-15(2)19(32-16(3)28)10-11-27(23,8)13-21(31-9)22(14)26(24,6)7/h19-21,23-25H,2,10-13H2,1,3-9H3/t19-,20-,21-,23-,24-,25-,27-/m0/s1 |
| Smiles | CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients