Pachysamine A
PubChem CID: 197857
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| Compound Synonyms | Pachysamine A, 6801-29-2, (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine, 5-alpha-Pregnane-3-alpha,20-alpha-diamine, N(sup 3),N(sup 20),N(sup 20)-trimethyl-, (3R,5S,8R,9S,10S,13S,14S,17S)-17-((1S)-1-(dimethylamino)ethyl)-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthren-3-amine, DTXSID50987433, (17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta(a) phenanthren-3-yl)-methyl-amine, [17-(1-Dimethylamino-ethyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a] phenanthren-3-yl]-methyl-amine, NS00094286, N~3~,N~20~,N~20~-Trimethylpregnane-3,20-diamine |
|---|---|
| Topological Polar Surface Area | 15.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-N,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C24H44N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NLOJUKSOUNWUSW-HLSPMNIASA-N |
| Fcsp3 | 1.0 |
| Logs | -3.231 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.633 |
| Compound Name | Pachysamine A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 360.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.758706 |
| Inchi | InChI=1S/C24H44N2/c1-16(26(5)6)20-9-10-21-19-8-7-17-15-18(25-4)11-13-23(17,2)22(19)12-14-24(20,21)3/h16-22,25H,7-15H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23-,24+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC)C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Gardneri (Plant) Rel Props:Source_db:cmaup_ingredients