Austalide M
PubChem CID: 56839628
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| Compound Synonyms | Austalide M, (1R,2R,4S,15S,16S,17R,20S)-2-hydroxy-13,15,20-trimethoxy-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-hydroxy-13,15,20-trimethoxy-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:220535 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4S,15S,16S,17R,20S)-2-hydroxy-13,15,20-trimethoxy-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 | 2.2 |
| Molecular Formula | C27H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OMVDEMLRFJDVFO-VGMMAMMESA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.242 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.793 |
| Compound Name | Austalide M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 504.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.273404533333334 |
| Inchi | InChI=1S/C27H36O9/c1-13-14-12-33-22(29)16(14)19(30-6)17-18(13)34-25(5)11-15(28)27-23(2,3)35-26(32-8,36-27)10-9-24(27,4)21(25)20(17)31-7/h15,20-21,28H,9-12H2,1-8H3/t15-,20-,21-,24-,25+,26+,27-/m1/s1 |
| Smiles | CC1=C2COC(=O)C2=C(C3=C1O[C@]4(C[C@H]([C@@]56[C@@]([C@H]4[C@@H]3OC)(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 Pimelea Simplex (Plant) Rel Props:Source_db:cmaup_ingredients