Lycernuic acid A
PubChem CID: 636674
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| Compound Synonyms | Lycernuic acid A, 53755-77-4, (4R)-3beta,21beta-Dihydroxy-C(14a)-homo-27-norgammacer-14-en-23-oic acid, Lycornuic acid A, (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid, CHEMBL452254, DTXSID801098204, HY-N3352, AKOS032961684, FS-9990, DA-69105, CS-0023970, (3S,4R,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-Eicosahydro-3,11-dihydroxy-4,6a,10,10,13a,15b-hexamethyl-1H-cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-4-carboxylic acid, C(14a)-Homo-27-norgammacer-14-en-23-oic acid, 3,21-dihydroxy-, (3,4,21), Lycernuic acid A |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3S,6R,7R,8S,11R,12S,15S,16R,19R,21R)-8,19-dihydroxy-3,7,11,16,20,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-7-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Is Pains | False |
| Molecular Formula | C30H48O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGIWJHUJDHZDIN-PMVHANJISA-N |
| Fcsp3 | 0.9 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Lycernuic acid A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.9888020000000015 |
| Inchi | InChI=1S/C30H48O4/c1-26(2)20-9-7-18-17-27(3)14-11-22-29(5,16-13-24(32)30(22,6)25(33)34)21(27)10-8-19(18)28(20,4)15-12-23(26)31/h7,19-24,31-32H,8-17H2,1-6H3,(H,33,34)/t19-,20-,21-,22+,23+,24-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@@H]([C@]3(C)C(=O)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients