(3R,10S,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one
PubChem CID: 11972521
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| Compound Synonyms | Spiropachysine, NSC652124 |
|---|---|
| Topological Polar Surface Area | 23.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,10S,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C31H46N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLGWGPQWJRVPAD-BOCAEJFZSA-N |
| Fcsp3 | 0.7741935483870968 |
| Logs | -6.029 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.132 |
| Compound Name | (3R,10S,13S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.361 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.180464635294119 |
| Inchi | InChI=1S/C31H46N2O/c1-20(32(4)5)24-13-14-25-22-12-11-21-19-31(27-10-8-7-9-23(27)28(34)33(31)6)18-17-29(21,2)26(22)15-16-30(24,25)3/h7-10,20-22,24-26H,11-19H2,1-6H3/t20-,21?,22?,24+,25?,26?,29-,30+,31+/m0/s1 |
| Smiles | C[C@@H]([C@H]1CCC2[C@@]1(CCC3C2CCC4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C)N(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pachysandra Terminalis (Plant) Rel Props:Source_db:cmaup_ingredients