Neurolenin C
PubChem CID: 71306329
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| Compound Synonyms | Neurolenin C, CHEBI:66622, (3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca[b]furan-5-yl 3-methylbutanoate, ((3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca(b)furan-5-yl) 3-methylbutanoate, (3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2,3,3a,4,5,6,7,10,11,11a-decahydrocyclodeca(b)furan-5-yl 3-methylbutanoate, (3AS,4S,5R,6R,10R,11ar)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,6H,7H,10H,11H,11ah-cyclodeca(b)furan-5-yl 3-methylbutanoic acid, (3AS,4S,5R,6R,10R,11ar)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-2H,3H,3ah,4H,5H,6H,7H,10H,11H,11ah-cyclodeca[b]furan-5-yl 3-methylbutanoic acid, [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate, Q27135241, 165171-06-2 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4S,5R,6S,8Z,10R,11aR)-4,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] 3-methylbutanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C20H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBRMNFXOHFGVPZ-HVACLVPVSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Neurolenin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.184 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 380.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1002094000000007 |
| Inchi | InChI=1S/C20H28O7/c1-10(2)8-15(22)27-18-17(23)16-12(4)19(24)26-13(16)9-11(3)6-7-14(21)20(18,5)25/h6-7,10-11,13,16-18,23,25H,4,8-9H2,1-3,5H3/b7-6-/t11-,13+,16-,17-,18+,20+/m0/s1 |
| Smiles | C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)O)C(=C)C(=O)O2 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Neurolaena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients