Neotuberostemonine
PubChem CID: 11667940
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| Compound Synonyms | neotuberostemonine, 143120-46-1, (1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one, CHEBI:69386, (1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-((2S,4S)-4-methyl-5-oxooxolan-2-yl)-12-oxa-4-azatetracyclo(7.6.1.04,16.011,15)hexadecan-13-one, CHEMBL479493, SCHEMBL19197265, DTXSID501316122, HY-N3196, AKOS032948153, AC-34908, DA-66034, MS-26085, 1ST169128, CS-0023550, E80776, Q27137725 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 636.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3S,9R,10R,11R,14S,15R,16R)-10-ethyl-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadecan-13-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C22H33NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYOGHROCTSEKDY-UEIGSNQUSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.32 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.069 |
| Compound Name | Neotuberostemonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 375.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.493155800000002 |
| Inchi | InChI=1S/C22H33NO4/c1-4-13-14-7-5-6-8-23-16(17-9-11(2)21(24)26-17)10-15(19(14)23)18-12(3)22(25)27-20(13)18/h11-20H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16-,17-,18-,19+,20+/m0/s1 |
| Smiles | CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]4C[C@@H](C(=O)O4)C)[C@H]5[C@@H]1OC(=O)[C@H]5C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients