Carycaroside IV
PubChem CID: 11700993
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| Compound Synonyms | Carycaroside IV, CHEMBL500252 |
|---|---|
| Topological Polar Surface Area | 550.0 |
| Hydrogen Bond Donor Count | 20.0 |
| Heavy Atom Count | 99.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 38.0 |
| 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]-4-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -3.5 |
| Is Pains | False |
| Molecular Formula | C65H104O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OHYJCDUNVDQFLP-KMCQGGJGSA-N |
| Fcsp3 | 0.9384615384615383 |
| Rotatable Bond Count | 18.0 |
| Compound Name | Carycaroside IV |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1428.64 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1428.64 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1429.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 38.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.30998060000001 |
| Inchi | InChI=1S/C65H104O34/c1-60(2)12-14-65(59(87)99-55-40(79)37(76)34(73)27(18-66)89-55)15-13-63(6)23(24(65)16-60)8-9-32-62(5)17-25(70)51(61(3,4)31(62)10-11-64(32,63)7)98-58-45(84)49(42(81)50(97-58)52(85)86)96-54-41(80)38(77)46(30(21-69)92-54)93-56-44(83)48(36(75)29(20-68)90-56)95-57-43(82)47(35(74)28(19-67)91-57)94-53-39(78)33(72)26(71)22-88-53/h8,24-51,53-58,66-84H,9-22H2,1-7H3,(H,85,86)/t24-,25-,26+,27+,28+,29+,30+,31-,32+,33-,34+,35-,36-,37-,38+,39+,40+,41+,42-,43+,44+,45+,46-,47-,48-,49-,50-,51-,53-,54-,55-,56-,57-,58-,62-,63+,64+,65-/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[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)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