4,9-Epoxycevane-3-beta,4-beta,14,15-alpha,16-beta,20-hexol 3-veratrate
PubChem CID: 35772
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| Compound Synonyms | Veratroylzygadenine, 4,9-Epoxycevane-3-beta,4-beta,14,15-alpha,16-beta,20-hexol 3-veratrate, BRN 0075325, 31329-58-5, CEVANE-3-beta,4-beta,14,15-alpha,16-beta,20-HEXOL, 4,9-EPOXY-, 3-VERATRATE |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | LQZYJVWXEFXUJG-IWIHHSMWSA-N |
| Fcsp3 | 0.8055555555555556 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | 4,9-Epoxycevane-3-beta,4-beta,14,15-alpha,16-beta,20-hexol 3-veratrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 657.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 657.351 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 657.8 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(6S,9S,10S,12R,13S,14S,19S,22S,23S,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 3,4-dimethoxybenzoate |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.005834285106387 |
| Inchi | InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20?,21?,24?,25?,26-,27-,28?,29+,30-,32-,33+,34+,35-,36-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@](C3[C@H]([C@@H]([C@]4(C5CCC6[C@]7([C@]5(CC4C3CN2C1)O[C@@]6([C@H](CC7)OC(=O)C8=CC(=C(C=C8)OC)OC)O)C)O)O)O)(C)O |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C36H51NO10 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all