Wrightiamine A
PubChem CID: 11109831
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| Compound Synonyms | wrightiamine A, CHEBI:66330, (1R,2S,5S,6S,9R,12S,13S,16S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-7-en-16-amine, (3S,3aS,5aS,5bR,7aS,9S,11aS,11bS,13aR)-3,11a-dimethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-3H-naphtho[2',1':4,5]indeno[1,7a-c]pyrrol-9-amine, (1R,2S,5S,6S,9R,12S,13S,16S,18S)-6,13-dimethyl-7-azapentacyclo(10.8.0.02,9.05,9.013,18)icos-7-en-16-amine, (3S,3aS,5aS,5bR,7aS,9S,11aS,11bS,13aR)-3,11a-dimethyl-3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13-hexadecahydro-3H-naphtho(2',1':4,5)indeno(1,7a-c)pyrrol-9-amine, Q27134878, 640266-38-2 |
|---|---|
| Topological Polar Surface Area | 38.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 528.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,5S,6S,9R,12S,13S,16S,18S)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-7-en-16-amine |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C21H34N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWJXANQNZAVDIW-XLVUHOLYSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -9.157 |
| Rotatable Bond Count | 0.0 |
| Logd | 6.06 |
| Compound Name | Wrightiamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 314.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.133554999999999 |
| Inchi | InChI=1S/C21H34N2/c1-13-17-5-6-19-16-4-3-14-11-15(22)7-9-20(14,2)18(16)8-10-21(17,19)12-23-13/h12-19H,3-11,22H2,1-2H3/t13-,14-,15-,16+,17+,18-,19-,20-,21-/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C=N1 |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wrightia Javanica (Plant) Rel Props:Source_db:cmaup_ingredients