[(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-3-[(2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-2-formyl-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: 71664784
Connections displayed (default: 10).
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| Topological Polar Surface Area | 132.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-3-[(2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-2-formyl-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 | 1.8 |
| Molecular Formula | C34H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MCAJYKSSFZPHMZ-OXGNTKDUSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -4.725 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.732 |
| Compound Name | [(1S,3R,4R,5S,6S,7R,10R,13S,14S)-5-[(1S,2S,3S,5R)-3-[(2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl]-2-formyl-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 | 630.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.290532200000001 |
| Inchi | InChI=1S/C34H46O11/c1-10-17(2)26(36)43-25-22-23-29(3,16-41-22)11-12-33(37)31(23,5)24(28(40-9)45-33)32(25,6)34-20(44-34)14-19(30(34,4)15-35)18-13-21(38-7)42-27(18)39-8/h10-13,15,19-25,27-28,37H,14,16H2,1-9H3/b17-10+/t19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30-,31-,32-,33-,34+/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=C[C@@H](O[C@@H]7OC)OC)[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