(1'R,2'R,3R,3aS,5'S,9'S,9aS,9bS,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidenespiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-2,7,7'-trione
PubChem CID: 155542958
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| Compound Synonyms | CHEMBL4522313 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1'R,2'R,3R,3aS,5'S,9'S,9aS,9bS,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidenespiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-2,7,7'-trione |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H34O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGWYCFDGEDTJBW-WBEMMTSZSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.876 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.812 |
| Compound Name | (1'R,2'R,3R,3aS,5'S,9'S,9aS,9bS,10'S,11'R)-2'-hydroxy-2',6,9,11'-tetramethyl-6'-methylidenespiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-2,7,7'-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 490.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7842952000000025 |
| Inchi | InChI=1S/C30H34O6/c1-14-6-7-18-23(21-15(2)12-19(31)20(14)21)36-26(33)30(18)13-29-11-10-27(30,4)24(29)22-17(8-9-28(29,5)34)16(3)25(32)35-22/h10-12,17-18,21-24,34H,3,6-9,13H2,1-2,4-5H3/t17-,18+,21-,22-,23-,24-,27+,28+,29-,30-/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H](CC1)[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)C(=CC2=O)C |
| 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