methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-[2-[[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydro-1H-phenanthren-2-yl]oxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
PubChem CID: 44192141
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-[2-[[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydro-1H-phenanthren-2-yl]oxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C43H63NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQCSHQHNBRASPV-UOLWABHXSA-N |
| Fcsp3 | 0.7906976744186046 |
| Logs | -3.765 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.532 |
| Compound Name | methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-[2-[[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydro-1H-phenanthren-2-yl]oxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 753.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 753.445 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 754.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.698938800000001 |
| Inchi | InChI=1S/C43H63NO10/c1-22-25(20-30(46)44(7)18-19-45)10-12-27-32(22)35(48)37(50)34-24(3)29(14-17-41(27,34)4)54-31(47)21-26-11-13-28-33(23(26)2)36(49)38(51)39-42(28,5)15-9-16-43(39,6)40(52)53-8/h20-24,27-29,32-36,39,45,48-49H,9-19H2,1-8H3/b25-20+,26-21+/t22-,23-,24+,27-,28-,29-,32-,33-,34+,35+,36+,39+,41+,42+,43-/m0/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@H]1C(=O)[C@@H]([C@@H]3[C@@H]2CC/C(=C\C(=O)N(C)CCO)/[C@@H]3C)O)C)OC(=O)/C=C/4\CC[C@H]5[C@H]([C@H]4C)[C@H](C(=O)[C@@H]6[C@@]5(CCC[C@]6(C)C(=O)OC)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nuphar Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients