(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',4,6-trihydroxy-2',6,9,11'-tetramethyl-6'-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-2,7'-dione
PubChem CID: 155534910
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| Compound Synonyms | CHEMBL4471026 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',4,6-trihydroxy-2',6,9,11'-tetramethyl-6'-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-2,7'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZBLRCGETWAEOY-WEWUYLOISA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.979 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.672 |
| Compound Name | (1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',4,6-trihydroxy-2',6,9,11'-tetramethyl-6'-methylidenespiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-2,7'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 510.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.467487400000002 |
| Inchi | InChI=1S/C30H38O7/c1-14-6-7-17-19(14)22-20(18(31)12-27(17,4)34)30(25(33)37-22)13-29-11-10-26(30,3)23(29)21-16(8-9-28(29,5)35)15(2)24(32)36-21/h6,10-11,16-23,31,34-35H,2,7-9,12-13H2,1,3-5H3/t16-,17+,18-,19-,20+,21-,22+,23-,26+,27+,28+,29-,30-/m0/s1 |
| Smiles | CC1=CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@H](C[C@@]2(C)O)O)[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients