1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3,4-dihydroxy-3-methylbutan-2-one
PubChem CID: 101243284
Connections displayed (default: 10).
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| Topological Polar Surface Area | 255.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | 1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3,4-dihydroxy-3-methylbutan-2-one |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C43H70O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHFAHPBEWUVDKE-SBMZQEIYSA-N |
| Fcsp3 | 0.9767441860465116 |
| Rotatable Bond Count | 11.0 |
| Compound Name | 1-[(1S,4R,5R,6S,7S,9S,11S,12S,15R,17S,20R)-17-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methoxy-4,6,11,16,16-pentamethyl-8-oxahexacyclo[10.9.0.01,20.04,11.05,9.015,20]henicosan-7-yl]-3,4-dihydroxy-3-methylbutan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 842.466 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 842.466 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 843.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.241605400000005 |
| Inchi | InChI=1S/C43H70O16/c1-20-21(14-26(47)40(6,53)19-46)59-43(54-7)17-39(5)25-9-8-24-37(2,3)27(10-11-41(24)18-42(25,41)13-12-38(39,4)34(20)43)57-36-33(31(51)29(49)23(16-45)56-36)58-35-32(52)30(50)28(48)22(15-44)55-35/h20-25,27-36,44-46,48-53H,8-19H2,1-7H3/t20-,21+,22-,23-,24+,25+,27+,28-,29-,30+,31+,32-,33-,34-,35+,36+,38-,39+,40?,41-,42+,43+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](O[C@@]2([C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)OC)CC(=O)C(C)(CO)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilegia Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients