3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(2R,4S,5R,9R,10S,13S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
PubChem CID: 6325586
Connections displayed (default: 10).
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| Topological Polar Surface Area | 251.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(2R,4S,5R,9R,10S,13S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C45H70O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZFGHOZUWNKDBHB-KWHBESICSA-N |
| Fcsp3 | 0.9111111111111112 |
| Logs | -4.263 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.357 |
| Compound Name | 3-[[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(2R,4S,5R,9R,10S,13S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 866.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 866.466 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 867.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.9668418000000045 |
| Inchi | InChI=1S/C45H70O16/c1-22-31(51)36(61-37-34(54)33(53)32(52)23(59-37)19-56-30(50)16-29(48)49)35(55)38(58-22)60-28-10-11-40(4)24(41(28,5)20-46)8-12-42(6)25(40)9-13-45-26-17-39(2,3)14-15-44(26,21-57-45)27(47)18-43(42,45)7/h9,13,22-28,31-38,46-47,51-55H,8,10-12,14-21H2,1-7H3,(H,48,49)/t22-,23-,24?,25?,26-,27-,28+,31+,32-,33+,34-,35-,36+,37+,38+,40+,41+,42-,43+,44?,45?/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3(C([C@]2(C)CO)CC[C@@]4(C3C=CC56[C@]4(C[C@H](C7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)CC(=O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients