[(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-2-formyl-3-(furan-3-yl)-2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl]-1-hydroxy-3-methoxy-5,10,13-trimethyl-2,8-dioxatetracyclo[5.5.2.04,13.010,14]tetradec-11-en-6-yl] (E)-2-methylbut-2-enoate
PubChem CID: 71665519
Connections displayed (default: 10).
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| Topological Polar Surface Area | 117.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-2-formyl-3-(furan-3-yl)-2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl]-1-hydroxy-3-methoxy-5,10,13-trimethyl-2,8-dioxatetracyclo[5.5.2.04,13.010,14]tetradec-11-en-6-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C32H40O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GXPPNVJLBMKXFX-SMFMSIETSA-N |
| Fcsp3 | 0.6875 |
| Logs | -4.726 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.989 |
| Compound Name | [(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-2-formyl-3-(furan-3-yl)-2-methyl-6-oxabicyclo[3.1.0]hexan-1-yl]-1-hydroxy-3-methoxy-5,10,13-trimethyl-2,8-dioxatetracyclo[5.5.2.04,13.010,14]tetradec-11-en-6-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.267 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 568.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.852454502439027 |
| Inchi | InChI=1S/C32H40O9/c1-8-17(2)25(34)39-24-21-22-27(3,16-38-21)10-11-31(35)29(22,5)23(26(36-7)41-31)30(24,6)32-20(40-32)13-19(28(32,4)15-33)18-9-12-37-14-18/h8-12,14-15,19-24,26,35H,13,16H2,1-7H3/b17-8+/t19-,20+,21+,22-,23-,24+,26+,27-,28-,29-,30-,31-,32+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)(C=C[C@]4([C@@]3([C@@H]([C@]1(C)[C@]56[C@H](O5)C[C@H]([C@]6(C)C=O)C7=COC=C7)[C@@H](O4)OC)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients