(17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol
PubChem CID: 5318883
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| Compound Synonyms | Kurchaline, CHEBI:229151, (17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C23H37NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWZNDYKDUGVSBN-OMCISZLKSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.171 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.027 |
| Compound Name | (17Z)-3-(dimethylamino)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-2,16-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 359.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 359.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1137348000000005 |
| Inchi | InChI=1S/C23H37NO2/c1-6-16-20(25)12-18-15-8-7-14-11-19(24(4)5)21(26)13-23(14,3)17(15)9-10-22(16,18)2/h6-7,15,17-21,25-26H,8-13H2,1-5H3/b16-6+ |
| Smiles | C/C=C/1\C(CC2C1(CCC3C2CC=C4C3(CC(C(C4)N(C)C)O)C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients