Tetradehydrolongicaudatine Y
PubChem CID: 44559870
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| Compound Synonyms | tetradehydrolongicaudatine Y, (1R,11S,12R,13R,14E,19S,21S)-10-((2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo(2,3-a)quinolizin-2-yl)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6,9-tetraen-11-ol, (1R,11S,12R,13R,14E,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol, CHEMBL505319, 213119-28-9 |
|---|---|
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,11S,12R,13R,14E,19S,21S)-10-[(2S,3E,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C38H42N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAOCQHSCOLQBFR-NMWCRYOMSA-N |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.794 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.552 |
| Compound Name | Tetradehydrolongicaudatine Y |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.331 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.463108727272729 |
| Inchi | InChI=1S/C38H42N4O2/c1-2-22-19-40-14-11-25-24-7-3-5-9-30(24)39-35(25)32(40)17-26(22)28-21-42-31-10-6-4-8-29(31)38-13-15-41-20-23(12-16-43)27(18-33(38)41)34(36(28)44)37(38)42/h2-10,12,21,26-27,32-34,36-37,39,43-44H,11,13-20H2,1H3/b22-2-,23-12-/t26-,27-,32-,33-,34-,36+,37-,38+/m0/s1 |
| Smiles | C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1C4=CN5[C@H]6[C@H]([C@@H]4O)[C@H]\7C[C@H]8[C@@]6(CCN8C/C7=C/CO)C9=CC=CC=C95)NC1=CC=CC=C31 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Usambarensis (Plant) Rel Props:Source_db:cmaup_ingredients