(6S,9S,10S,13S,14S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol
PubChem CID: 54750807
Connections displayed (default: 10).
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| Topological Polar Surface Area | 174.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (6S,9S,10S,13S,14S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C27H43NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKJAABZFXLMMCS-NVLOFATISA-N |
| Fcsp3 | 1.0 |
| Logs | -2.968 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.821 |
| Compound Name | (6S,9S,10S,13S,14S,19S,22S,23S,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,17,22,23-octol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 525.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 525.294 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 525.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8263618000000017 |
| Inchi | InChI=1S/C27H43NO9/c1-11-4-5-14-24(3,34)16-12(10-28(14)9-11)13-8-25-21(26(13,35)22(33)17(16)30)19(32)18(31)20-23(25,2)7-6-15(29)27(20,36)37-25/h11-22,29-36H,4-10H2,1-3H3/t11-,12?,13?,14-,15-,16?,17?,18?,19?,20?,21?,22-,23-,24+,25+,26-,27+/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@](C3C(CN2C1)C4C[C@@]56C([C@@]4([C@H](C3O)O)O)C(C(C7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients