Breynceanothanolic Acid
PubChem CID: 53355687
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| Compound Synonyms | breynceanothanolic acid, CHEBI:67583, (1S,3aR,5aS,5bS,7aS,10R,10aR,10bR,12aR,12bS)-1,3,3,5a-tetramethyl-15-oxo-10-(prop-1-en-2-yl)dodecahydro-1H,4H-3a,12b-epoxy-12a,5b-(epoxymethano)dicyclopenta[a,i]phenanthrene-7a(8H)-carboxylic acid, 5alpha,10alpha-epoxy-9alpha,27alpha-lactone-25(10->2alpha)abeo-A(1)-norlup-20(29)-en-28-oic acid, Breynceanothanolate, (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-prop-1-en-2-yl-21,23-dioxaheptacyclo(10.8.2.116,20.01,13.04,12.05,9.016,20)tricosane-9-carboxylic acid, (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-prop-1-en-2-yl-21,23-dioxaheptacyclo[10.8.2.116,20.01,13.04,12.05,9.016,20]tricosane-9-carboxylic acid, (1S,3aR,5aS,5bS,7aS,10R,10aR,10bR,12aR,12bS)-1,3,3,5a-tetramethyl-15-oxo-10-(prop-1-en-2-yl)dodecahydro-1H,4H-3a,12b-epoxy-12a,5b-(epoxymethano)dicyclopenta(a,i)phenanthrene-7a(8H)-carboxylic acid, CHEMBL1782589, Q27136051, 5a,10a-Epoxy-9a,27a-lactone-25(10->2a)abeo-a(1)-norlup-20(29)-en-28-Oate, 5a,10a-Epoxy-9a,27a-lactone-25(10->2a)abeo-a(1)-norlup-20(29)-en-28-Oic acid, 5alpha,10alpha-Epoxy-9alpha,27alpha-lactone-25(10->2alpha)abeo-a(1)-norlup-20(29)-en-28-Oate |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,4R,5R,6R,9S,12S,13S,16R,19S,20S)-13,17,17,19-tetramethyl-22-oxo-6-prop-1-en-2-yl-21,23-dioxaheptacyclo[10.8.2.116,20.01,13.04,12.05,9.016,20]tricosane-9-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C29H40O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SNCMVKNGLNUISS-GCWSBASFSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -4.625 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.154 |
| Compound Name | Breynceanothanolic Acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.288 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 468.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.921030800000002 |
| Inchi | InChI=1S/C29H40O5/c1-16(2)18-7-9-25(21(30)31)12-13-26-19(20(18)25)8-10-28(33-22(26)32)24(26,6)11-14-27-23(4,5)15-17(3)29(27,28)34-27/h17-20H,1,7-15H2,2-6H3,(H,30,31)/t17-,18-,19+,20+,24-,25-,26+,27+,28+,29-/m0/s1 |
| Smiles | C[C@H]1CC([C@]23[C@]1(O2)[C@@]45CC[C@@H]6[C@H]7[C@@H](CC[C@@]7(CC[C@]6([C@@]4(CC3)C)C(=O)O5)C(=O)O)C(=C)C)(C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Breynia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients