(1S,14R,15S,16R)-4,5,6,9,10,11-hexamethoxy-15,16-dimethyl-17-oxatetracyclo[12.2.1.02,7.08,13]heptadeca-2,4,6,8,10,12-hexaene
PubChem CID: 44567514
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| Compound Synonyms | CHEMBL517461 |
|---|---|
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,14R,15S,16R)-4,5,6,9,10,11-hexamethoxy-15,16-dimethyl-17-oxatetracyclo[12.2.1.02,7.08,13]heptadeca-2,4,6,8,10,12-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RRQAIPQPPCAEHD-SRRICDNISA-N |
| Fcsp3 | 0.5 |
| Logs | -5.37 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.477 |
| Compound Name | (1S,14R,15S,16R)-4,5,6,9,10,11-hexamethoxy-15,16-dimethyl-17-oxatetracyclo[12.2.1.02,7.08,13]heptadeca-2,4,6,8,10,12-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.938433012903227 |
| Inchi | InChI=1S/C24H30O7/c1-11-12(2)20-14-10-16(26-4)22(28-6)24(30-8)18(14)17-13(19(11)31-20)9-15(25-3)21(27-5)23(17)29-7/h9-12,19-20H,1-8H3/t11-,12+,19+,20- |
| Smiles | C[C@@H]1[C@@H]([C@@H]2C3=CC(=C(C(=C3C4=C(C(=C(C=C4[C@H]1O2)OC)OC)OC)OC)OC)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients