(1R,2S,3'aS,6S,6'aR,9'aR,9'bS,12R,13S)-13-hydroxy-3',5,6',15-tetramethylidenespiro[3-oxatetracyclo[7.6.1.02,6.013,16]hexadec-9(16)-ene-12,9'-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan]-2',4,8',14-tetrone
PubChem CID: 162996499
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 | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,3'aS,6S,6'aR,9'aR,9'bS,12R,13S)-13-hydroxy-3',5,6',15-tetramethylidenespiro[3-oxatetracyclo[7.6.1.02,6.013,16]hexadec-9(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 | 1.6 |
| Molecular Formula | C30H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FJSHUGOPWDQYLC-SDIRPBJHSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.862 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.307 |
| Compound Name | (1R,2S,3'aS,6S,6'aR,9'aR,9'bS,12R,13S)-13-hydroxy-3',5,6',15-tetramethylidenespiro[3-oxatetracyclo[7.6.1.02,6.013,16]hexadec-9(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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9575906000000027 |
| Inchi | InChI=1S/C30H30O7/c1-12-5-7-18-14(3)28(34)37-25(18)23-19(12)11-20(31)29(23)10-9-16-6-8-17-13(2)27(33)36-24(17)21-15(4)26(32)30(29,35)22(16)21/h17-19,21,23-25,35H,1-11H2/t17-,18-,19-,21-,23-,24-,25-,29+,30+/m0/s1 |
| Smiles | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC(=O)[C@]34CCC5=C6[C@]4(C(=O)C(=C)[C@@H]6[C@@H]7[C@@H](CC5)C(=C)C(=O)O7)O)OC(=O)C2=C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Commiphora Myrrha (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:cmaup_ingredients