[(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-dien-7-yl] (E)-2-methylbut-2-enoate
PubChem CID: 53231631
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| Compound Synonyms | [[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxy-methyl]-dimethyl-dioxo-[?]yl] (E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1900.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-dien-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C40H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKYYJTTWXWMMIE-NPCVJFMNSA-N |
| Fcsp3 | 0.55 |
| Logs | -3.267 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.858 |
| Compound Name | [(1S,2R,5R,6R,7R,14S)-14-[(S)-[(3R,3aR,4R,9aS,9bR)-3,9-dimethyl-4-[(E)-2-methylbut-2-enoyl]oxy-2,7-dioxo-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-6-yl]-hydroxymethyl]-5,14-dimethyl-4,10-dioxo-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-9(15),12-dien-7-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 716.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 716.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.9169360000000015 |
| Inchi | InChI=1S/C40H44O12/c1-9-15(3)35(43)48-23-12-20(29-22(41)11-17(5)26(29)32-27(23)18(6)37(45)51-32)34(42)40(8)14-25-30-21(39(47)50-25)13-24(49-36(44)16(4)10-2)28-19(7)38(46)52-33(28)31(30)40/h9-11,14,18-19,23-24,26-28,31-34,42H,12-13H2,1-8H3/b15-9+,16-10+/t18-,19-,23-,24-,26+,27-,28-,31+,32-,33+,34-,40-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1CC2=C3[C@@H]([C@@H]4[C@@H]1[C@H](C(=O)O4)C)[C@](C=C3OC2=O)(C)[C@@H](C5=C6[C@@H]([C@@H]7[C@H]([C@H](C(=O)O7)C)[C@@H](C5)OC(=O)/C(=C/C)/C)C(=CC6=O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients