[(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23R,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 45006071
Connections displayed (default: 10).
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| Compound Synonyms | veratrine, Cevadene, Cevadin, Veratrine (crystallized), .alpha.-Veratrine, NSC93767, 62-59-9, Cevane-3.beta.,12,14,16.beta.,17,20-heptol, 4,9-epoxy-, 3-(2-methylcrotonate), (Z)-, Cevane-3,12,14,16,17,20-heptol, 4,9-epoxy-, 3-(2-methyl-2-butenoate), [3.beta.(Z),4.alpha.,16.beta.]-, Cevane-3.beta.,12,14,16.beta.,17,20-heptol, 4,9-epoxy-, 3-((Z)-2-methylcrotonate), (Z)-, WLN: T J6 H6 E6 D5665/TC& 3ATU C& ON TX C&OTJ EQ GQ IQ I1 M1 RQ U1 A&OV1UY1&1 B&Q |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23R,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C32H49NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DBUCFOVFALNEOO-WEWWNPNQSA-N |
| Fcsp3 | 0.90625 |
| Logs | -3.808 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.447 |
| Compound Name | [(1R,2S,6S,9S,10R,11S,12S,14R,15S,18S,19S,22S,23R,25R)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 591.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 591.341 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 591.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.663600400000004 |
| Inchi | InChI=1S/C32H49NO9/c1-6-18(3)25(35)41-24-11-12-26(4)19-8-9-20-28(37)13-23(34)31(39)21(29(28,38)16-30(20,26)42-32(19,24)40)15-33-14-17(2)7-10-22(33)27(31,5)36/h6,17,19-24,34,36-40H,7-16H2,1-5H3/b18-6-/t17-,19-,20-,21-,22-,23-,24-,26-,27+,28+,29+,30+,31-,32+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1CC[C@]2([C@H]3[C@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Iris Tectorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Acuminatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Uncaria Borneensis (Plant) Rel Props:Source_db:cmaup_ingredients