[(1S,6R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID: 10747357
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1430.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,6R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z)-octadeca-9,12-dienoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Is Pains | False |
| Molecular Formula | C43H64O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVWMMWFBGOHQFS-GVLNIOLRSA-N |
| Fcsp3 | 0.6976744186046512 |
| Rotatable Bond Count | 20.0 |
| Compound Name | [(1S,6R,13S,14R,15R)-1,6,14-trihydroxy-4,12,12,15-tetramethyl-13-[(E)-2-methylbut-2-enoyl]oxy-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl (9Z,12Z)-octadeca-9,12-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.46 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 708.46 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 709.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -8.1383574 |
| Inchi | InChI=1S/C43H64O8/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-35(44)50-28-32-26-33-36-40(6,7)43(36,51-39(47)29(3)9-2)38(46)31(5)42(33,49)34-25-30(4)37(45)41(34,48)27-32/h9,13-14,16-17,25-26,31,33-34,36,38,46,48-49H,8,10-12,15,18-24,27-28H2,1-7H3/b14-13-,17-16-,29-9+/t31-,33?,34?,36?,38-,41-,42-,43-/m1/s1 |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=CC2C3[C@](C3(C)C)([C@@H]([C@H]([C@@]2(C4C=C(C(=O)[C@]4(C1)O)C)O)C)O)OC(=O)/C(=C/C)/C |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tiglium (Plant) Rel Props:Source_db:cmaup_ingredients