methyl (1S,4aR,4bS,7E,8R,8aS,9R,10aR)-7-[2-[[(1S,2S,4aR,4bS,7E,8R,8aS,9R,10aS)-9-hydroxy-7-(2-methoxy-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: 44192139
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| Topological Polar Surface Area | 154.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| 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-methoxy-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 | 5.5 |
| Molecular Formula | C41H58O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUVRPDRGRVHSDC-YSKHZCPXSA-N |
| Fcsp3 | 0.7804878048780488 |
| Logs | -4.658 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.977 |
| 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-methoxy-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 | 710.403 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.403 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 710.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.2443110000000015 |
| Inchi | InChI=1S/C41H58O10/c1-20-23(18-28(42)49-7)10-12-25-30(20)33(44)35(46)32-22(3)27(14-17-39(25,32)4)51-29(43)19-24-11-13-26-31(21(24)2)34(45)36(47)37-40(26,5)15-9-16-41(37,6)38(48)50-8/h18-22,25-27,30-34,37,44-45H,9-17H2,1-8H3/b23-18+,24-19+/t20-,21-,22+,25-,26-,27-,30-,31-,32+,33+,34+,37+,39+,40+,41-/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)OC)/[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 | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nuphar Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients