(1S,2S,3'aR,4'R,6S,6'aR,9R,9'aR,9'bR,12R)-4'-hydroxy-3',5,6',15-tetramethylidenespiro[3-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-12,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',4,8',14-tetrone
PubChem CID: 162909492
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,2S,3'aR,4'R,6S,6'aR,9R,9'aR,9'bR,12R)-4'-hydroxy-3',5,6',15-tetramethylidenespiro[3-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-12,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',4,8',14-tetrone |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C30H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRTCDLDCFRBDRW-QTRULRJKSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.365 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.198 |
| Compound Name | (1S,2S,3'aR,4'R,6S,6'aR,9R,9'aR,9'bR,12R)-4'-hydroxy-3',5,6',15-tetramethylidenespiro[3-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-12,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',4,8',14-tetrone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.316690600000003 |
| Inchi | InChI=1S/C30H30O7/c1-11-9-18(31)20-14(4)29(35)37-27(20)23-17(11)10-19(32)30(23)8-7-15-5-6-16-12(2)28(34)36-26(16)21-13(3)25(33)24(30)22(15)21/h15-18,20-21,23,26-27,31H,1-10H2/t15-,16+,17+,18-,20-,21-,23+,26+,27+,30-/m1/s1 |
| Smiles | C=C1C[C@H]([C@@H]2[C@@H]([C@@H]3[C@H]1CC(=O)[C@]34CC[C@H]5CC[C@@H]6[C@@H]([C@H]7C5=C4C(=O)C7=C)OC(=O)C6=C)OC(=O)C2=C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Cheiranthoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uvaria Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients