[(3S,5R,17R,18S,19S)-10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate
PubChem CID: 24838640
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 966.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,5R,17R,18S,19S)-10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H31NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OGNUSOJAYIHLNS-KVUZFOLQSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -2.46 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.91 |
| Compound Name | [(3S,5R,17R,18S,19S)-10-acetyloxy-9,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 429.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 429.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 429.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5917806000000017 |
| Inchi | InChI=1S/C24H31NO6/c1-10-5-22-8-14-17-21(4)6-13(30-11(2)26)7-23(17)18(22)16(28)15(10)19(31-12(3)27)24(22,29)20(23)25(14)9-21/h13-20,28-29H,1,5-9H2,2-4H3/t13-,14?,15?,16+,17+,18+,19?,20?,21-,22?,23?,24?/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]2(CN3C4[C@H]2C5(C1)C3C6(C(C7[C@H]([C@@H]5C6(C4)CC7=C)O)OC(=O)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients