lycernuic ketone B
PubChem CID: 11016742
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| Compound Synonyms | LYCERNUIC KETONE B, methyl (3S,6R,7R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo(13.8.0.03,12.06,11.016,21)tricos-1(23)-ene-7-carboxylate, methyl (3S,6R,7R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate, CHEMBL508470, AKOS040734899, 448260-79-5 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (3S,6R,7R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-3,7,11,16,20-pentamethyl-22-oxopentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Is Pains | False |
| Molecular Formula | C31H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WWVFRAVFOHSRSP-XGQBDARESA-N |
| Fcsp3 | 0.8709677419354839 |
| Rotatable Bond Count | 3.0 |
| Compound Name | lycernuic ketone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.241357800000001 |
| Inchi | InChI=1S/C31H48O6/c1-27-12-9-22-29(3,14-11-24(35)31(22,5)26(36)37-6)21(27)8-7-19-18(16-27)15-20(33)25-28(19,2)13-10-23(34)30(25,4)17-32/h15,19,21-25,32,34-35H,7-14,16-17H2,1-6H3/t19-,21-,22+,23+,24+,25+,27-,28+,29+,30-,31+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H]([C@]5(C)CO)O)C)C2)(CC[C@H]([C@]3(C)C(=O)OC)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients