caryocaroside IV-9
PubChem CID: 44583850
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| Compound Synonyms | caryocaroside IV-9, CHEMBL450100 |
|---|---|
| Topological Polar Surface Area | 332.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1910.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(2S,3R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C48H76O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSBSNRKCVRLAHE-NEEWOHJZSA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 10.0 |
| Compound Name | caryocaroside IV-9 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 972.493 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 972.493 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 973.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.328419200000005 |
| Inchi | InChI=1S/C48H76O20/c1-43(2)12-14-48(42(62)68-40-32(57)30(55)28(53)24(19-50)64-40)15-13-46(6)20(21(48)16-43)8-9-26-45(5)17-22(51)37(44(3,4)25(45)10-11-47(26,46)7)67-41-34(59)35(33(58)36(66-41)38(60)61)65-39-31(56)29(54)27(52)23(18-49)63-39/h8,21-37,39-41,49-59H,9-19H2,1-7H3,(H,60,61)/t21-,22-,23+,24+,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-,37-,39-,40-,41-,45-,46+,47+,48-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H](C3(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caryocar Villosum (Plant) Rel Props:Source_db:cmaup_ingredients