(1S,6S,10S,12R,13S,14S,15S,16R,18S,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-10,12,13,14,16,22,23-heptol
PubChem CID: 56840796
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 | 968.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (1S,6S,10S,12R,13S,14S,15S,16R,18S,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-10,12,13,14,16,22,23-heptol |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C27H43NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNPABQVCNAUEIY-LBGDFHOHSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.208 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.818 |
| Compound Name | (1S,6S,10S,12R,13S,14S,15S,16R,18S,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-10,12,13,14,16,22,23-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 | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.338268000000001 |
| Inchi | InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13?,14-,15+,16-,17?,18-,19?,20+,21+,22-,23-,24+,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1CCC2[C@@](C3[C@H]([C@@H]([C@@]4([C@H](C3CN2C1)C[C@@]56[C@H]4[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)O)O)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Source_db:cmaup_ingredients