(3-beta,5-alpha,7-alpha,24R)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]cholestane-7,24-diol-7,24-bis(hydrogen sulfate)
PubChem CID: 5200196
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (3-beta,5-alpha,7-alpha,24R)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]cholestane-7,24-diol-7,24-bis(hydrogen sulfate) |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,5R,7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-sulfonatooxyheptan-2-yl]-3-[3-(2-oxopyrrolidin-1-yl)propylamino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] sulfate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C34H58N2O9S2-2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBCRNQVWZXGQQB-XPXIFHNOSA-L |
| Fcsp3 | 0.9705882352941176 |
| Logs | -4.093 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.292 |
| Compound Name | (3-beta,5-alpha,7-alpha,24R)-3-[3-(2-oxopyrrolidin-1-yl)propylamino]cholestane-7,24-diol-7,24-bis(hydrogen sulfate) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.358 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 702.358 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 703.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5550574 |
| Inchi | InChI=1S/C34H60N2O9S2/c1-22(2)29(44-46(38,39)40)12-9-23(3)26-10-11-27-32-28(14-16-34(26,27)5)33(4)15-13-25(20-24(33)21-30(32)45-47(41,42)43)35-17-7-19-36-18-6-8-31(36)37/h22-30,32,35H,6-21H2,1-5H3,(H,38,39,40)(H,41,42,43)/p-2/t23-,24-,25+,26-,27+,28+,29-,30-,32+,33+,34-/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(C)C)OS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCN5CCCC5=O)C)OS(=O)(=O)[O-])C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients