8,8a-Epoxymorellic acid
PubChem CID: 70697814
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| Compound Synonyms | 8,8a-Epoxymorellic acid, (2Z)-4-[(2S,3aR,6S,6aR)-13-hydroxy-5,5,10,10-tetramethyl-8-(3-methylbut-2-en-1-yl)-3,14-dioxo-1a,2,3,3a-tetrahydro-10H,14H-2,6-methanofuro[3,2-g]oxireno[k]pyrano[3,2-b]xanthen-6(5H)-yl]-2-methylbut-2-enoic acid, CHEBI:66402, Q27134958 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | DHCUJGJZVIRMQU-ZZBIGSJJSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | 8,8a-Epoxymorellic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.236 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 576.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (Z)-4-[(1S,2R,18S,20R)-12-hydroxy-8,8,22,22-tetramethyl-5-(3-methylbut-2-enyl)-14,19-dioxo-3,7,16,21-tetraoxaheptacyclo[16.4.1.02,15.02,20.04,13.06,11.015,17]tricosa-4(13),5,9,11-tetraen-1-yl]-2-methylbut-2-enoic acid |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.164494685714286 |
| Inchi | InChI=1S/C33H36O9/c1-15(2)8-9-18-23-17(11-12-29(4,5)39-23)21(34)20-24(18)40-33-27-22(35)19(26-32(33,42-26)25(20)36)14-31(33,30(6,7)41-27)13-10-16(3)28(37)38/h8,10-12,19,26-27,34H,9,13-14H2,1-7H3,(H,37,38)/b16-10-/t19-,26?,27+,31+,32?,33+/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C3=C1O[C@@]45[C@@H]6C(=O)[C@@H](C[C@]4(C(O6)(C)C)C/C=C(/C)\C(=O)O)C7C5(C3=O)O7)O)C=CC(O2)(C)C)C |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C33H36O9 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Hanburyi (Plant) Rel Props:Source_db:cmaup_ingredients