(5aR,11bS)-8,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol
PubChem CID: 5320127
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5aR,11bS)-8,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C19H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNAREALDHXFRFJ-JLQVXSMUSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -1.781 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.93 |
| Compound Name | (5aR,11bS)-8,9,10-trimethoxy-1-methyl-3,5,5a,7,11b,11c-hexahydro-2H-isochromeno[3,4-g]indol-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7169482000000005 |
| Inchi | InChI=1S/C19H25NO5/c1-20-8-7-10-5-6-12-14(16(10)20)11-9-13(22-2)17(23-3)18(24-4)15(11)19(21)25-12/h5,9,12,14,16,19,21H,6-8H2,1-4H3/t12-,14-,16?,19?/m1/s1 |
| Smiles | CN1CCC2=CC[C@@H]3[C@H](C21)C4=CC(=C(C(=C4C(O3)O)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thevetia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zephyranthes Candida (Plant) Rel Props:Source_db:cmaup_ingredients