Austalide O
PubChem CID: 56839852
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| Compound Synonyms | Austalide O, (1R,2R,4S,15S,16S,17R,20S)-2,15-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one, (1R,2R,4S,15S,16S,17R,20S)-2,15-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo(18.2.1.01,17.04,16.06,14.08,12)tricosa-6(14),7,12-trien-11-one, CHEBI:204066 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4S,15S,16S,17R,20S)-2,15-dihydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-11-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C26H34O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWUXVAPZLXXYCR-KVFIAQGVSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -3.906 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.481 |
| Compound Name | Austalide O |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 490.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 490.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.915760942857144 |
| Inchi | InChI=1S/C26H34O9/c1-12-13-11-32-21(29)15(13)19(30-6)16-17(28)20-23(4)8-9-25(31-7)34-22(2,3)26(23,35-25)14(27)10-24(20,5)33-18(12)16/h14,17,20,27-28H,8-11H2,1-7H3/t14-,17-,20-,23-,24+,25+,26-/m1/s1 |
| Smiles | CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@H]([C@@]56[C@@]([C@H]4[C@@H]3O)(CC[C@@](O5)(OC6(C)C)OC)C)O)C)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients