(1R,4S,7S,9S,10S,13R,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
PubChem CID: 44567128
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| Compound Synonyms | CHEMBL453020 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4S,7S,9S,10S,13R,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Is Pains | False |
| Molecular Formula | C32H48O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYXBQTNOHYFYDD-NSVPVFRKSA-N |
| Fcsp3 | 0.84375 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (1R,4S,7S,9S,10S,13R,15S)-7-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(3-methylpentanoyloxy)oxan-2-yl]oxy-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.315 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 624.315 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.697588800000004 |
| Inchi | InChI=1S/C32H48O12/c1-5-15(2)10-22(34)44-25-24(36)23(35)19(14-33)43-27(25)42-18-12-30(4)20-7-6-17-11-31(20,26(37)16(17)3)9-8-21(30)32(13-18,28(38)39)29(40)41/h15,17-21,23-27,33,35-37H,3,5-14H2,1-2,4H3,(H,38,39)(H,40,41)/t15?,17-,18+,19-,20+,21+,23-,24+,25-,26+,27-,30+,31-/m1/s1 |
| Smiles | CCC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Pungens (Plant) Rel Props:Source_db:cmaup_ingredients