(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
PubChem CID: 154805982
Connections displayed (default: 10).
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| Topological Polar Surface Area | 304.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C31H46O18S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AQFATIOBERWBDY-MUYOHZAKSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.217 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.328 |
| Compound Name | (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2S,3S,4S,5S,6S)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.213 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.213 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 770.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.233615000000004 |
| Inchi | InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18+,19+,20+,22+,23-,24+,25+,26+,29+,30-/m1/s1 |
| Smiles | CC(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)OS(=O)(=O)O)OS(=O)(=O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients