Angeloylgomisin R
PubChem CID: 44593602
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| Compound Synonyms | Angeloylgomisin R, 128324-09-4, AngeloylgomisinR, ((11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.02,10.04,8.017,21)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl) (Z)-2-methylbut-2-enoate, (11S,12R,13R)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo(13.7.0.0,.0,.0,)docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl (2E)-2-methylbut-2-enoic acid, (11S,12R,13R)-3,22-Dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.0,.0,.0,]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl (2E)-2-methylbut-2-enoic acid, [(11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate, CHEMBL489960 |
|---|---|
| Topological Polar Surface Area | 81.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(11R,12S,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C27H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RKXVNKMVDVIIQH-KNXRCIGESA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -6.149 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.202 |
| Compound Name | Angeloylgomisin R |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.321194085714287 |
| Inchi | InChI=1S/C27H30O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14-15,22H,8,11-12H2,1-6H3/b13-7-/t14-,15-,22+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1[C@H]([C@H](CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Interior (Plant) Rel Props:Source_db:cmaup_ingredients