N-[(2R,3R,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide
PubChem CID: 46939247
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | N-[(2R,3R,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C30H46N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AXDCYYBJKVWQML-UWGXVUJWSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.182 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.403 |
| Compound Name | N-[(2R,3R,4S,5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-2,4-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]benzamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.351 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 482.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.318152942857144 |
| Inchi | InChI=1S/C30H46N2O3/c1-18(32(4)5)21-13-14-22-20-11-12-24-27(34)26(31-28(35)19-9-7-6-8-10-19)25(33)17-30(24,3)23(20)15-16-29(21,22)2/h6-10,18,20-27,33-34H,11-17H2,1-5H3,(H,31,35)/t18-,20-,21+,22-,23-,24-,25+,26+,27-,29+,30+/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(C[C@H]([C@H]([C@H]4O)NC(=O)C5=CC=CC=C5)O)C)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients