Salvadione C
PubChem CID: 56600678
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| Compound Synonyms | Salvadione C, CHEBI:69690, (1R,2S,4S,9S,12R,16R,17R,18S,22R)-14-ethenyl-18-hydroxy-8,8,18-trimethyl-22-propan-2-yl-20,24-dioxaheptacyclo(10.8.3.11,4.02,12.02,16.04,9.017,22)tetracos-14-ene-21,23-dione, (1R,2S,4S,9S,12R,16R,17R,18S,22R)-14-ethenyl-18-hydroxy-8,8,18-trimethyl-22-propan-2-yl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tetracos-14-ene-21,23-dione, CHEMBL1928366, Q27138032 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,4S,9S,12R,16R,17R,18S,22R)-14-ethenyl-18-hydroxy-8,8,18-trimethyl-22-propan-2-yl-20,24-dioxaheptacyclo[10.8.3.11,4.02,12.02,16.04,9.017,22]tetracos-14-ene-21,23-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C30H40O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FOQBZJXMAZZAIA-NQWLPLNFSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.857 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.935 |
| Compound Name | Salvadione C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.308799000000002 |
| Inchi | InChI=1S/C30H40O5/c1-7-18-13-19-21-25(6,33)16-34-30-23(32)29(21,17(2)3)22(31)26(14-18)12-9-20-24(4,5)10-8-11-27(20,35-30)15-28(19,26)30/h7,13,17,19-21,33H,1,8-12,14-16H2,2-6H3/t19-,20+,21+,25-,26+,27+,28+,29-,30+/m1/s1 |
| Smiles | CC(C)[C@@]12[C@H]3[C@H]4C=C(C[C@@]5(C1=O)[C@]46C[C@]7(CCCC([C@@H]7CC5)(C)C)O[C@]6(C2=O)OC[C@@]3(C)O)C=C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Hydrangea (Plant) Rel Props:Source_db:cmaup_ingredients