Stenophylline A
PubChem CID: 6441162
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| Compound Synonyms | Stenophylline A, 90541-57-4, (Z)-4-[(1S,2S,6S,9S,10R,11S,12R,13R,15R,16R,19S,22R,23S)-13-[(Z)-3-carboxybut-2-enyl]-12,13,16,22,23-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]-2-methylbut-2-enoic acid, (Z)-4-((1S,2S,6S,9S,10R,11S,12R,13R,15R,16R,19S,22R,23S)-13-((Z)-3-carboxybut-2-enyl)-12,13,16,22,23-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)-2-methylbut-2-enoic acid, 91450-13-4 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (Z)-4-[(1S,2S,6S,9S,10R,11S,12R,13R,15R,16R,19S,22R,23S)-13-[(Z)-3-carboxybut-2-enyl]-12,13,16,22,23-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]-2-methylbut-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C37H55NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQQDXUQABFCHGS-HQSXMINWSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -2.777 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.614 |
| Compound Name | Stenophylline A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 673.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 673.383 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 673.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.558832800000003 |
| Inchi | InChI=1S/C37H55NO10/c1-18-6-7-24-21(4)27-23(17-38(24)16-18)22-15-36-29(28(22)35(46,30(27)40)11-9-20(3)32(43)44)25(39)14-26-33(36,5)12-13-34(45,37(26,47)48-36)10-8-19(2)31(41)42/h8-9,18,21-30,39-40,45-47H,6-7,10-17H2,1-5H3,(H,41,42)(H,43,44)/b19-8-,20-9-/t18-,21-,22-,23-,24-,25+,26?,27+,28?,29-,30+,33-,34-,35+,36?,37-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@H]([C@@H]3[C@@H](CN2C1)[C@@H]4CC56[C@H](C4[C@@]([C@@H]3O)(C/C=C(/C)\C(=O)O)O)[C@@H](CC7[C@@]5(CC[C@]([C@]7(O6)O)(C/C=C(/C)\C(=O)O)O)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients