21,22-Di-O-angeloyl-R(1)-barrigenol
PubChem CID: 6438557
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 21,22-Darb, 92948-00-0, 21,22-Di-O-angeloyl-R(1)-barrigenol, [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate, Olean-12-ene-3,15,16,21,22,28-hexol, 3-azido-7,12-dihydroxy-N-(2-(2-(iodo-125I)-1H-imidazol-4-yl)ethyl)-, (3beta,15alpha,16alpha,21beta(Z),22alpha(Z))- |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(3R,4R,4aR,5S,6R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,6,10-trihydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-4-[(E)-2-methylbut-2-enoyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C40H62O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWXLVXABZRYLST-WGXYYQAWSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.596 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.455 |
| Compound Name | 21,22-Di-O-angeloyl-R(1)-barrigenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 670.444 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 670.444 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 670.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.073753600000003 |
| Inchi | InChI=1S/C40H62O8/c1-12-22(3)33(45)47-31-32(48-34(46)23(4)13-2)40(21-41)25(20-35(31,5)6)24-14-15-27-37(9)18-17-28(42)36(7,8)26(37)16-19-38(27,10)39(24,11)29(43)30(40)44/h12-14,25-32,41-44H,15-21H2,1-11H3/b22-12-,23-13+/t25-,26-,27+,28-,29-,30+,31-,32-,37-,38+,39-,40-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Oleifera (Plant) Rel Props:Source_db:cmaup_ingredients