(2S,6S,9S,10R,12S,15S,19S,22S,23S)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol
PubChem CID: 3036243
Connections displayed (default: 10).
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,6S,9S,10R,12S,15S,19S,22S,23S)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C27H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZHXYVMEVBEFAL-KADKOMMGSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.914 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.801 |
| Compound Name | (2S,6S,9S,10R,12S,15S,19S,22S,23S)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-1,10,11,12,14,22,23-heptol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 509.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 509.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 509.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.237468000000001 |
| Inchi | InChI=1S/C27H43NO8/c1-14-4-7-18-22(3,31)26(34)17(12-28(18)11-14)24(33)13-25-16(23(24,32)10-20(26)30)6-5-15-21(25,2)9-8-19(29)27(15,35)36-25/h14-20,29-35H,4-13H2,1-3H3/t14-,15?,16-,17-,18-,19-,20-,21-,22+,23?,24?,25?,26?,27-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@](C3([C@H](CC4([C@@H]5CCC6[C@]7(C5(CC4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schoenocaulon Officinale (Plant) Rel Props:Source_db:cmaup_ingredients