CID 124511123
PubChem CID: 124511123
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| Compound Synonyms | Taxachitriene A, 167906-74-3, [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10,13-Pentaacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate, AKOS040762398 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-5-hydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C32H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWYWKQLSVHAYNO-KGEPRWODSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.552 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.383 |
| Compound Name | CID 124511123 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.275984200000002 |
| Inchi | InChI=1S/C32H44O13/c1-15-26(41-18(4)34)12-24-28(43-20(6)36)11-23(14-40-17(3)33)25(39)13-27(42-19(5)35)16(2)30(44-21(7)37)31(45-22(8)38)29(15)32(24,9)10/h11,24-28,31,39H,12-14H2,1-10H3/b23-11+,30-16-/t24-,25-,26-,27-,28-,31+/m0/s1 |
| Smiles | CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/COC(=O)C)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients