Orbiculin H
PubChem CID: 70678833
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| Compound Synonyms | ORBICULIN H, CHEBI:66829, 1beta,8beta-diacetoxy-6alpha,9alpha-di(furoyloxy)-dihydro-beta-agarofuran, (1S,2R,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl di(3-furoate), (3R,4R,5R,5aS,6S,9R,9aS,10R)-4,6-bis(acetyloxy)-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-5,10-diyl difuran-3-carboxylate, ((1S,2R,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,6)dodecan-12-yl) furan-3-carboxylate, (1S,2R,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodecane-7,12-diyl di(3-furoate), (1S,2R,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0(1,6))dodecane-7,12-diyl di(3-furoic acid), (1S,2R,5S,6S,7R,8R,9R,12R)-5,8-Diacetoxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0(1,6)]dodecane-7,12-diyl di(3-furoic acid), [(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate, Q27135463, 1b,8b-Diacetoxy-6a,9a-di(furoyloxy)-dihydro-b-agarofuran |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-7-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-12-yl] furan-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C29H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CVKSZMJJSHWLSE-QFRBWOKISA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -3.702 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.384 |
| Compound Name | Orbiculin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 558.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 558.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 558.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.089896 |
| Inchi | InChI=1S/C29H34O11/c1-15-7-8-20(36-16(2)30)28(6)24(39-26(33)19-10-12-35-14-19)22(37-17(3)31)21-23(29(15,28)40-27(21,4)5)38-25(32)18-9-11-34-13-18/h9-15,20-24H,7-8H2,1-6H3/t15-,20+,21-,22-,23-,24+,28+,29-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients