[(2R,4S,5S,7S,8Z,10S,11R,13S)-2-acetyloxy-7,10,13-trihydroxy-4,14,15,15-tetramethyl-3-oxo-5-tricyclo[9.3.1.14,8]hexadeca-1(14),8-dienyl] acetate
PubChem CID: 163075816
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 884.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,4S,5S,7S,8Z,10S,11R,13S)-2-acetyloxy-7,10,13-trihydroxy-4,14,15,15-tetramethyl-3-oxo-5-tricyclo[9.3.1.14,8]hexadeca-1(14),8-dienyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CINGAFSERHAIKI-BNTICVSBSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -2.871 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.618 |
| Compound Name | [(2R,4S,5S,7S,8Z,10S,11R,13S)-2-acetyloxy-7,10,13-trihydroxy-4,14,15,15-tetramethyl-3-oxo-5-tricyclo[9.3.1.14,8]hexadeca-1(14),8-dienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.4385736000000016 |
| Inchi | InChI=1S/C24H34O8/c1-11-16(27)8-15-18(29)7-14-10-24(6,19(9-17(14)28)31-12(2)25)22(30)21(32-13(3)26)20(11)23(15,4)5/h7,15-19,21,27-29H,8-10H2,1-6H3/b14-7-/t15-,16-,17-,18-,19-,21+,24-/m0/s1 |
| Smiles | CC1=C2[C@H](C(=O)[C@]3(C/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1O)O)/[C@H](C[C@@H]3OC(=O)C)O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients