[(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate
PubChem CID: 163037626
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.9 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 982.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C32H51NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGGLFLYOEHJHSC-SHGMFYAISA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.576 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.339 |
| Compound Name | [(3S,5R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-12-acetyloxy-3-(dimethylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl] 3,4-dimethylpent-3-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 529.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 529.377 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 529.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.779724400000001 |
| Inchi | InChI=1S/C32H51NO5/c1-18(2)19(3)16-27(36)38-29-28-24(11-10-22-17-23(33(8)9)14-15-31(22,28)6)26-13-12-25(20(4)34)32(26,7)30(29)37-21(5)35/h22-26,28-30H,10-17H2,1-9H3/t22-,23+,24+,25-,26+,28-,29+,30-,31+,32-/m1/s1 |
| Smiles | CC(=C(C)CC(=O)O[C@H]1[C@H]2[C@@H](CC[C@H]3[C@@]2(CC[C@@H](C3)N(C)C)C)[C@@H]4CC[C@@H]([C@]4([C@@H]1OC(=O)C)C)C(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients