Isosungucine
PubChem CID: 5471853
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| Compound Synonyms | Isosungucine, (1R,12S,13R,14E,19S,21S)-14-ethylidene-10-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one, (1R,12S,13R,14E,19S,21S)-14-ethylidene-10-((1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6,11-tetraen-17-yl)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6,10-tetraen-9-one, (1R,13S,14E,19S,21S)-14-ethylidene-10-((1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6,10-tetraen-17-yl)-8,16-diazahexacyclo(11.5.2.11,8.02,7.016,19.012,21)henicosa-2,4,6,11-tetraen-9-one, (1R,13S,14E,19S,21S)-14-ethylidene-10-[(1R,12S,13R,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-9-one, NSC715083, CHEMBL524656, NSC-715083, (2,10'-Bi-12H-1,12-ethano-9H-pyrido(1,2,3-lm)pyrrolo(2,3-d)carbazole)-9,9'-dione, 14,14'-diethylidene-2,2',3,3',10,11'a,11b,11'b,13,13',13a,13'a-dodecahydro-, (2R,3aR,3'aR,11'aS,11bS,11'bS,12S,12'R,13aS,13'aS,14E,14'E)-, 279684-12-7 |
|---|---|
| Topological Polar Surface Area | 47.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,12S,13R,14E,19S,21S)-14-ethylidene-10-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C42H42N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YUHHQTGJEOQYDV-RARADXCZSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.735 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.219 |
| Compound Name | Isosungucine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.331 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 634.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.1251088000000005 |
| Inchi | InChI=1S/C42H42N4O2/c1-3-23-21-43-16-15-41-30-9-5-8-12-33(30)46-39(41)28(27(23)18-35(41)43)17-29(40(46)48)34-20-42-31-10-6-7-11-32(31)45-37(47)14-13-25(38(42)45)26-19-36(42)44(34)22-24(26)4-2/h3-13,17,26-28,34-36,38-39H,14-16,18-22H2,1-2H3/b23-3-,24-4-/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1 |
| Smiles | C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)[C@H]7C[C@@]89[C@H]1N7C/C(=C/C)/[C@H](C1)C1=CCC(=O)N([C@@H]18)C1=CC=CC=C91 |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients