Linifolioside
PubChem CID: 44583852
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| Compound Synonyms | linifolioside, CHEMBL504933 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,4aR,4bR,7R,10aR)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7-ethenyl-1,1,4a,7,10a-pentamethyl-3,4,4b,5,6,10-hexahydro-2H-phenanthren-9-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C33H52O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMTCOHBUAXZDPT-IGMRQCMMSA-N |
| Fcsp3 | 0.8484848484848485 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Linifolioside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.351 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 624.351 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 624.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.753961600000005 |
| Inchi | InChI=1S/C33H52O11/c1-8-31(5)11-9-18-17(13-31)19(35)14-33(7)30(3,4)21(10-12-32(18,33)6)43-29-27(25(39)23(37)20(15-34)42-29)44-28-26(40)24(38)22(36)16(2)41-28/h8,13,16,18,20-29,34,36-40H,1,9-12,14-15H2,2-7H3/t16-,18-,20+,21-,22-,23+,24+,25-,26+,27+,28-,29-,31-,32+,33-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@](C=C5C(=O)C[C@]4(C3(C)C)C)(C)C=C)C)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all