(E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-[formyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide
PubChem CID: 11213879
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-[formyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C31H52N2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPJRFNTWCNFXBZ-ZYCIYFSJSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -2.907 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.296 |
| Compound Name | (E)-N-[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-[formyl(methyl)amino]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-N,3,4-trimethylpent-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.403 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 484.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.272367800000001 |
| Inchi | InChI=1S/C31H52N2O2/c1-20(2)21(3)17-29(35)33(8)24-13-15-30(5)23(18-24)9-10-25-27-12-11-26(22(4)32(7)19-34)31(27,6)16-14-28(25)30/h17,19-20,22-28H,9-16,18H2,1-8H3/b21-17+/t22-,23-,24-,25-,26+,27-,28-,30-,31+/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(CC[C@@H](C4)N(C)C(=O)/C=C(\C)/C(C)C)C)C)N(C)C=O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cassia Leptophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Cneorum Pulverulentum (Plant) Rel Props:Source_db:cmaup_ingredients