[(1R,2S,3R,4S,5S,7S,9R,10R,13Z)-4,9-diacetyloxy-3-benzoyloxy-10-hydroxy-2,6,6,14-tetramethyl-11,16-dioxo-5-tricyclo[8.6.0.02,7]hexadec-13-enyl] benzoate
PubChem CID: 11365914
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | MFPAGFFHWQHANG-BGTNUBDWSA-N |
| Fcsp3 | 0.4736842105263157 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 49.0 |
| Compound Name | [(1R,2S,3R,4S,5S,7S,9R,10R,13Z)-4,9-diacetyloxy-3-benzoyloxy-10-hydroxy-2,6,6,14-tetramethyl-11,16-dioxo-5-tricyclo[8.6.0.02,7]hexadec-13-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 674.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.273 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1370.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 674.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,3R,4S,5S,7S,9R,10R,13Z)-4,9-diacetyloxy-3-benzoyloxy-10-hydroxy-2,6,6,14-tetramethyl-11,16-dioxo-5-tricyclo[8.6.0.02,7]hexadec-13-enyl] benzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -6.38593108979592 |
| Inchi | InChI=1S/C38H42O11/c1-21-17-18-28(42)38(45)29(46-22(2)39)20-27-36(4,5)32(48-34(43)24-13-9-7-10-14-24)30(47-23(3)40)33(37(27,6)31(38)26(41)19-21)49-35(44)25-15-11-8-12-16-25/h7-17,27,29-33,45H,18-20H2,1-6H3/b21-17-/t27-,29+,30-,31+,32+,33-,37-,38-/m0/s1 |
| Smiles | C/C/1=C/CC(=O)[C@@]2([C@@H](C[C@@H]3[C@@]([C@H]2C(=O)C1)([C@H]([C@H]([C@H](C3(C)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)O |
| Xlogp | 4.5 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C38H42O11 |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendranthus Spicatus (Plant) Rel Props:Source_db:cmaup_ingredients