[(3S,5S,6R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-6,12-diacetyloxy-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] 2-phenylacetate
PubChem CID: 46939344
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,5S,6R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-6,12-diacetyloxy-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] 2-phenylacetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C35H49NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATTDURQKMQHLPP-FBBCWWNVSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.395 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.918 |
| Compound Name | [(3S,5S,6R,8S,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-6,12-diacetyloxy-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] 2-phenylacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 595.351 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 595.351 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 595.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.27827321395349 |
| Inchi | InChI=1S/C35H49NO7/c1-20(37)26-13-14-27-25-19-29(41-21(2)38)28-18-24(36(6)7)15-16-34(28,4)31(25)32(33(35(26,27)5)42-22(3)39)43-30(40)17-23-11-9-8-10-12-23/h8-12,24-29,31-33H,13-19H2,1-7H3/t24-,25-,26+,27-,28+,29+,31+,32-,33+,34-,35+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@@H]([C@H]([C@H]3[C@H]2C[C@H]([C@@H]4[C@@]3(CC[C@@H](C4)N(C)C)C)OC(=O)C)OC(=O)CC5=CC=CC=C5)OC(=O)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