Rubriflordilactone B
PubChem CID: 11712351
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| Compound Synonyms | Rubriflordilactone B, CHEBI:66319, (2aR,5aR,8bS,9S,10S,11aR,14aS)-1,1,9-trimethyl-10-[(2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]-1,2a,3,6,8b,9,10,11a,12,14a-decahydro-4H-furo[3,2-b]furo[3'',2'':1',2']indeno[4',5':5,6]cyclohepta[1,2-c]furan-4-one, (3R,7R,10S,16R,18S,19S,20S)-9,9,19-trimethyl-18-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,17-trioxahexacyclo[11.10.0.03,7.03,10.014,21.016,20]tricosa-1(13),11,14(21),22-tetraen-5-one, (2aR,5aR,8bS,9S,10S,11aR,14aS)-1,1,9-trimethyl-10-((2S)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl)-1,2a,3,6,8b,9,10,11a,12,14a-decahydro-4H-furo(3,2-b)furo(3'',2'':1',2')indeno(4',5':5,6)cyclohepta(1,2-c)furan-4-one, (3R,7R,10S,16R,18S,19S,20S)-9,9,19-trimethyl-18-((2S)-4-methyl-5-oxo-2H-furan-2-yl)-4,8,17-trioxahexacyclo(11.10.0.03,7.03,10.014,21.016,20)tricosa-1(13),11,14(21),22-tetraen-5-one, Q27134864, 4H-Furo[3,2-b]furo[3'',2'':1',2']indeno[4',5':5,6]cyclohepta[1,2-c]furan-4-one, 10-[(2S)-2,5-dihydro-4-methyl-5-oxo-2-furanyl]-1,2a,3,6,8b,9,10,11a,12,14a-decahydro-1,1,9-trimethyl-, (2aR,5aR,8bS,9S,10S,11aR,14aS)- |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,7R,10S,16R,18S,19S,20S)-9,9,19-trimethyl-18-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]-4,8,17-trioxahexacyclo[11.10.0.03,7.03,10.014,21.016,20]tricosa-1(13),11,14(21),22-tetraen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C28H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JGSLSHOXBXVVTQ-NEUKEVNNSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.093 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.444 |
| Compound Name | Rubriflordilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.05924863529412 |
| Inchi | InChI=1S/C28H30O6/c1-13-9-20(32-26(13)30)25-14(2)24-17-6-5-15-12-28-21(8-7-16(15)18(17)10-19(24)31-25)27(3,4)33-22(28)11-23(29)34-28/h5-9,14,19-22,24-25H,10-12H2,1-4H3/t14-,19+,20-,21-,22+,24-,25-,28+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@@H](CC3=C2C=CC4=C3C=C[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O[C@@H]1[C@@H]7C=C(C(=O)O7)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Rubriflora (Plant) Rel Props:Source_db:cmaup_ingredients