methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-[(2E)-2-[(1R,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-methoxycarbonyl-1,4b,8-trimethyl-9-oxo-1,3,4,4a,5,6,7,8a,10,10a-decahydrophenanthren-2-ylidene]acetyl]oxy-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
PubChem CID: 44192140
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-[(2E)-2-[(1R,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-methoxycarbonyl-1,4b,8-trimethyl-9-oxo-1,3,4,4a,5,6,7,8a,10,10a-decahydrophenanthren-2-ylidene]acetyl]oxy-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C43H60O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPODFQNVLVDWFE-PWPAFYKPSA-N |
| Fcsp3 | 0.7674418604651163 |
| Logs | -3.773 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.962 |
| Compound Name | methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2-[(2E)-2-[(1R,4aS,4bR,8S,8aR,10R,10aS)-10-hydroxy-8-methoxycarbonyl-1,4b,8-trimethyl-9-oxo-1,3,4,4a,5,6,7,8a,10,10a-decahydrophenanthren-2-ylidene]acetyl]oxy-9-hydroxy-7-(2-methoxy-2-oxoethylidene)-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 | 768.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 768.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.1067342 |
| Inchi | InChI=1S/C43H60O12/c1-21-23(19-28(44)52-7)11-14-26-31(21)33(47)35(49)37-41(26,4)18-15-27(43(37,6)39(51)54-9)55-29(45)20-24-12-13-25-30(22(24)2)32(46)34(48)36-40(25,3)16-10-17-42(36,5)38(50)53-8/h19-22,25-27,30-33,36-37,46-47H,10-18H2,1-9H3/b23-19+,24-20+/t21-,22-,25-,26-,27-,30-,31-,32+,33+,36+,37+,40+,41+,42-,43-/m0/s1 |
| Smiles | C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)O[C@H]3CC[C@@]4([C@H]5CC/C(=C\C(=O)OC)/[C@@H]([C@@H]5[C@H](C(=O)[C@H]4[C@@]3(C)C(=O)OC)O)C)C)[C@]6(CCC[C@]([C@@H]6C(=O)[C@@H]2O)(C)C(=O)OC)C |
| 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