[(3R,8R,9S,10S,12S,13R,14S,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 145948587
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| Compound Synonyms | CHEMBL4299290 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1890.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | [(3R,8R,9S,10S,12S,13R,14S,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C51H82O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LEQNEABVKZQJMW-DPFAYIJNSA-N |
| Fcsp3 | 0.9215686274509804 |
| Logs | -4.9 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.549 |
| Compound Name | [(3R,8R,9S,10S,12S,13R,14S,17R)-17-acetyl-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2R,4R,5S,6R)-5-[(2R,4R,5S,6S)-5-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 998.545 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 998.545 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 999.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.229427599999998 |
| Inchi | InChI=1S/C51H82O19/c1-25-43(54)33(58-9)20-40(62-25)68-45-27(3)64-42(22-35(45)60-11)70-46-28(4)65-41(23-36(46)61-12)69-44-26(2)63-39(21-34(44)59-10)67-32-14-15-47(7)31(19-32)13-16-50(56)37(47)24-38(66-30(6)53)48(8)49(55,29(5)52)17-18-51(48,50)57/h13,25-28,32-46,54-57H,14-24H2,1-12H3/t25-,26-,27+,28-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43-,44-,45+,46+,47-,48+,49+,50-,51+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@H](C[C@H](O1)O[C@H]2[C@@H](O[C@@H](C[C@H]2OC)O[C@H]3[C@H](O[C@@H](C[C@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5CC[C@]6([C@@H]7C[C@@H]([C@]8([C@](CC[C@]8([C@]7(CC=C6C5)O)O)(C(=O)C)O)C)OC(=O)C)C)C)C)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients