lycernuic acid D
PubChem CID: 11113905
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| Compound Synonyms | LYCERNUIC ACID D, (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,8,19,23-tetrahydroxy-3,7,11,16,20,20-hexamethylpentacyclo(13.8.0.03,12.06,11.016,21)tricosane-7-carboxylic acid, (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,8,19,23-tetrahydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid, CHEMBL451997, 448260-73-9 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,3S,6R,7R,8S,11R,12S,15R,16S,19R,21R,23S)-1,8,19,23-tetrahydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricosane-7-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C30H50O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ORVFBSHSHRRDSR-DEIFGSSYSA-N |
| Fcsp3 | 0.9666666666666668 |
| Rotatable Bond Count | 1.0 |
| Compound Name | lycernuic acid D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.361 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 506.361 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 506.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.048539200000001 |
| Inchi | InChI=1S/C30H50O6/c1-25(2)20-15-23(33)30(36)16-26(3)12-9-18-27(4,14-11-22(32)29(18,6)24(34)35)17(26)7-8-19(30)28(20,5)13-10-21(25)31/h17-23,31-33,36H,7-16H2,1-6H3,(H,34,35)/t17-,18+,19+,20-,21+,22-,23-,26-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5C[C@@H]([C@]4(C2)O)O)(C)C)O)C)(CC[C@@H]([C@]3(C)C(=O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Palhinhaea Cernua (Plant) Rel Props:Source_db:cmaup_ingredients