[(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,5-triacetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate
PubChem CID: 101702748
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,5-triacetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C28H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEWSERBDPFVHMP-CCFPQACYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -2.89 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.813 |
| Compound Name | [(2R,3Z,5S,7S,8E,10S,11R,13S)-2,3,5-triacetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-13-bicyclo[9.3.1]pentadeca-1(14),3,8-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 552.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.6470254000000013 |
| Inchi | InChI=1S/C28H40O11/c1-13-23(36-15(3)30)10-20-22(35)9-19(12-29)21(34)11-24(37-16(4)31)14(2)26(38-17(5)32)27(39-18(6)33)25(13)28(20,7)8/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-14-/t20-,21-,22-,23-,24-,27+/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)O)/CO)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