Zeysitwnhccrcy-xfjjdfovsa-
PubChem CID: 636684
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| Compound Synonyms | ZEYSITWNHCCRCY-XFJJDFOVSA-, InChI=1/C24H28O8/c1-10-7-24(10)20(30)14-15(17(28)21(24)32-12(3)26)23(6)9-13(31-11(2)25)8-22(4,5)19(23)18(29)16(14)27/h10,13,21,29H,7-9H2,1-6H3/t10-,13-,21-,23+,24+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2'S,3S,4aS,6R,7S)-6-acetyloxy-10-hydroxy-1,1,2',4a-tetramethyl-5,8,9-trioxospiro[2,3,4,6-tetrahydrophenanthrene-7,1'-cyclopropane]-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEYSITWNHCCRCY-XFJJDFOVSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.263 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.119 |
| Compound Name | Zeysitwnhccrcy-xfjjdfovsa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8060264000000013 |
| Inchi | InChI=1S/C24H28O8/c1-10-7-24(10)20(30)14-15(17(28)21(24)32-12(3)26)23(6)9-13(31-11(2)25)8-22(4,5)19(23)18(29)16(14)27/h10,13,21,29H,7-9H2,1-6H3/t10-,13-,21-,23+,24+/m0/s1 |
| Smiles | C[C@H]1C[C@@]12[C@H](C(=O)C3=C(C2=O)C(=O)C(=C4[C@@]3(C[C@H](CC4(C)C)OC(=O)C)C)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients