Saracodine
PubChem CID: 12315307
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Saracodine, 15437-92-0, N-[(1S)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide, CTK0I1597, DTXSID40487452, N-[(20S)-3alpha-Dimethylamino-5alpha-pregnan-20-yl]-N-methylacetamide |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | CN[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC[C@@H][C@]6C)CC[C@H]C6)NC)C))))))))))))))))))C))C=O)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Azasteroids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | N-[(1S)-1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-N-methylacetamide |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H46N2O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPOYXIYUORUTSW-CVKOZZCDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9615384615384616 |
| Logs | -3.441 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.45 |
| Synonyms | saracodine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)N(C)C, CN(C)C |
| Compound Name | Saracodine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.361 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 402.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.909185000000001 |
| Inchi | InChI=1S/C26H46N2O/c1-17(28(7)18(2)29)22-10-11-23-21-9-8-19-16-20(27(5)6)12-14-25(19,3)24(21)13-15-26(22,23)4/h17,19-24H,8-16H2,1-7H3/t17-,19-,20+,21-,22+,23-,24-,25-,26+/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)N(C)C)C)C)N(C)C(=O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sarcococca Pruniformis (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all