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-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
PubChem CID: 44192087
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1770.0 |
| 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-[2-hydroxyethyl(methyl)amino]-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 | 3.8 |
| Molecular Formula | C45H65NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDCNIRNRMJQPQG-YZPGMQLWSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.739 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.019 |
| 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-[2-hydroxyethyl(methyl)amino]-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 | 811.451 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 811.451 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 812.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.561362 |
| Inchi | InChI=1S/C45H65NO12/c1-23-25(21-30(48)46(7)19-20-47)11-13-28-32(23)35(51)37(53)39-43(28,4)18-15-29(45(39,6)41(55)57-9)58-31(49)22-26-12-14-27-33(24(26)2)34(50)36(52)38-42(27,3)16-10-17-44(38,5)40(54)56-8/h21-24,27-29,32-35,38-39,47,50-51H,10-20H2,1-9H3/b25-21+,26-22+/t23-,24-,27-,28-,29-,32-,33-,34+,35+,38+,39+,42+,43+,44-,45-/m0/s1 |
| Smiles | C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)N(C)CCO)[C@]3(CC[C@@H]([C@]([C@@H]3C(=O)[C@@H]2O)(C)C(=O)OC)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)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