[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
PubChem CID: 24882586
Connections displayed (default: 10).
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| Topological Polar Surface Area | 284.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1790.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C49H82O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQFMHXZXFACJNN-UHZSHAGYSA-N |
| Fcsp3 | 0.979591836734694 |
| Logs | -3.667 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.909 |
| Compound Name | [(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-15-[(2R,5R)-5-hydroxy-6-methyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-7,7,12,16-tetramethyl-6,9-bis[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]-14-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 958.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 958.55 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 959.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.854997400000004 |
| Inchi | InChI=1S/C49H82O18/c1-21(11-12-29(52)45(7,8)67-41-37(58)34(55)25(51)19-61-41)31-27(64-24(4)50)18-47(10)28-17-26(65-42-38(59)35(56)32(53)22(2)62-42)40-44(5,6)30(66-43-39(60)36(57)33(54)23(3)63-43)13-14-49(40)20-48(28,49)16-15-46(31,47)9/h21-23,25-43,51-60H,11-20H2,1-10H3/t21-,22+,23+,25-,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42+,43+,46-,47+,48+,49-/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)OC(=O)C)[C@H](C)CC[C@H](C(C)(C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Cicer (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Petiolare (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients