CID 18477544
PubChem CID: 18477544
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| Compound Synonyms | protoveratrine B, NSC7527, [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23R,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R,3R)-2,3-dihydroxy-2-methylbutanoate, [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23S,25R)-16,17-Diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2S,3R)-2,3-dihydroxy-2-methylbutanoate, Cevane-3,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2,3-dihydroxy-2-methylbutanoate) 15-(2-methylbutanoate), [3.beta.(2R,3R),4.alpha.,6.alpha.,7.alpha.,15.alpha.(R),16.beta.]-, Cevane-3.beta.,6.alpha.,7.alpha.,14,15.alpha.,16.beta.,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(threo-(+)-2,3-dihydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) |
|---|---|
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16S,17R,18R,19S,22S,23R,25R)-16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2R)-2-methylbutanoyl]oxy-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] (2R,3R)-2,3-dihydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C41H63NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BFLXOMFFVWQPAZ-RIJHYFDJSA-N |
| Fcsp3 | 0.902439024390244 |
| Logs | -3.384 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.03 |
| Compound Name | CID 18477544 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 809.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 809.42 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 809.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.693371400000002 |
| Inchi | InChI=1S/C41H63NO15/c1-10-19(3)34(47)56-33-28(46)27-23(17-42-16-18(2)11-12-25(42)38(27,9)50)24-15-39-32(40(24,33)51)30(54-22(6)45)29(53-21(5)44)31-36(39,7)14-13-26(41(31,52)57-39)55-35(48)37(8,49)20(4)43/h18-20,23-33,43,46,49-52H,10-17H2,1-9H3/t18-,19+,20+,23-,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,36-,37+,38+,39+,40-,41-/m0/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1[C@@H]([C@H]2[C@@H](CN3C[C@H](CC[C@H]3[C@@]2(C)O)C)[C@H]4[C@@]1([C@@H]5[C@@H]([C@@H]([C@H]6[C@]7([C@]5(C4)O[C@]6([C@H](CC7)OC(=O)[C@@](C)([C@@H](C)O)O)O)C)OC(=O)C)OC(=O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Bracteatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Album (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Veratrum Viride (Plant) Rel Props:Source_db:cmaup_ingredients