Austalide N
PubChem CID: 56839851
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| Compound Synonyms | Austalide N, [(1R,2R,4S,15S,16S,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-15-yl] acetate, ((1R,2R,4S,15S,16S,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo(18.2.1.01,17.04,16.06,14.08,12)tricosa-6(14),7,12-trien-15-yl) acetate, CHEBI:212354 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,4S,15S,16S,17R,20S)-2-hydroxy-13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.01,17.04,16.06,14.08,12]tricosa-6(14),7,12-trien-15-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAWHMUYVIUCKNM-NOJKAEQMSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.033 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.603 |
| Compound Name | Austalide N |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.393475305263159 |
| Inchi | InChI=1S/C28H36O10/c1-13-15-12-34-23(31)17(15)20(32-7)18-19(13)36-26(6)11-16(30)28-24(3,4)37-27(33-8,38-28)10-9-25(28,5)22(26)21(18)35-14(2)29/h16,21-22,30H,9-12H2,1-8H3/t16-,21-,22-,25-,26+,27+,28-/m1/s1 |
| Smiles | CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@H]([C@@]56[C@@]([C@H]4[C@@H]3OC(=O)C)(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