(1S,3S,10R,11R,14R,15R)-10-ethyl-1-hydroxy-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadec-9(16)-en-13-one
PubChem CID: 162910682
Connections displayed (default: 10).
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| Topological Polar Surface Area | 76.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3S,10R,11R,14R,15R)-10-ethyl-1-hydroxy-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadec-9(16)-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NRAYVMDGNDSGJU-NIPIUZKKSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.638 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.892 |
| Compound Name | (1S,3S,10R,11R,14R,15R)-10-ethyl-1-hydroxy-14-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-12-oxa-4-azatetracyclo[7.6.1.04,16.011,15]hexadec-9(16)-en-13-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5088504000000005 |
| Inchi | InChI=1S/C22H31NO5/c1-4-13-14-7-5-6-8-23-15(16-9-11(2)20(24)27-16)10-22(26,19(14)23)17-12(3)21(25)28-18(13)17/h11-13,15-18,26H,4-10H2,1-3H3/t11-,12+,13+,15-,16-,17+,18+,22-/m0/s1 |
| Smiles | CC[C@H]1[C@@H]2[C@@H]([C@H](C(=O)O2)C)[C@]3(C[C@H](N4C3=C1CCCC4)[C@@H]5C[C@@H](C(=O)O5)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients