[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-16-hydroxy-4,6,8-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-methoxybenzoate
PubChem CID: 101036081
Connections displayed (default: 10).
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| Topological Polar Surface Area | 86.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-16-hydroxy-4,6,8-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C32H45NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHJDCLXGXWJUHK-DNZCMCMLSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.738 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.521 |
| Compound Name | [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-11-ethyl-16-hydroxy-4,6,8-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 555.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 555.32 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 555.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.768014400000002 |
| Inchi | InChI=1S/C32H45NO7/c1-6-33-16-30(17-40-29(35)18-9-7-8-10-22(18)36-2)12-11-25(34)32-20-13-19-23(37-3)15-31(39-5,26(20)27(19)38-4)21(28(32)33)14-24(30)32/h7-10,19-21,23-28,34H,6,11-17H2,1-5H3/t19-,20-,21+,23+,24-,25+,26-,27+,28-,30+,31+,32-/m1/s1 |
| Smiles | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)OC)O)COC(=O)C7=CC=CC=C7OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygala Caudata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thapsia Garganica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Dipetalum (Plant) Rel Props:Source_db:cmaup_ingredients