1alpha,6beta-Diacetoxy-2 alpha,9beta-dibenzoyloxy-15-isobutanoyloxy-beta-dihydroagarofuran
PubChem CID: 11600035
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL509571, 1alpha,6beta-diacetoxy-2 alpha,9beta-dibenzoyloxy-15-isobutanoyloxy-beta-dihydroagarofuran, InChI=1/C38H46O11/c1-22(2)18-31(41)44-21-37-30(48-35(43)27-16-12-9-13-17-27)20-28-32(45-24(4)39)38(37,49-36(28,6)7)23(3)19-29(33(37)46-25(5)40)47-34(42)26-14-10-8-11-15-26/h8-17,22-23,28-30,32-33H,18-21H2,1-7H3/t23?,28?,29?,30?,32?,33?,37-,38-/m1/s |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,6R,7S,9R,12R)-5,12-diacetyloxy-7-benzoyloxy-2,10,10-trimethyl-6-(3-methylbutanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C38H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLOHSDHMGDNCOV-UDJQVXKASA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -4.852 |
| Rotatable Bond Count | 15.0 |
| Logd | 4.133 |
| Compound Name | 1alpha,6beta-Diacetoxy-2 alpha,9beta-dibenzoyloxy-15-isobutanoyloxy-beta-dihydroagarofuran |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 678.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 678.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.07002948979592 |
| Inchi | InChI=1S/C38H46O11/c1-22(2)18-31(41)44-21-37-30(48-35(43)27-16-12-9-13-17-27)20-28-32(45-24(4)39)38(37,49-36(28,6)7)23(3)19-29(33(37)46-25(5)40)47-34(42)26-14-10-8-11-15-26/h8-17,22-23,28-30,32-33H,18-21H2,1-7H3/t23-,28-,29+,30+,32-,33+,37-,38-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)CC(C)C)OC(=O)C)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Microtropis Fokienensis (Plant) Rel Props:Source_db:cmaup_ingredients