(1R,3R,5R,6R,11R,14R,16R,18R,19R,24R)-3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.05,14.06,11.019,24]hexacosane-3,11,16,24-tetrol
PubChem CID: 15329767
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 99.4 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3R,5R,6R,11R,14R,16R,18R,19R,24R)-3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.05,14.06,11.019,24]hexacosane-3,11,16,24-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 8.5 |
| Molecular Formula | C40H64O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPZIYQOGYQSBFK-BCOYKWESSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.952 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.65 |
| Compound Name | (1R,3R,5R,6R,11R,14R,16R,18R,19R,24R)-3,16-bis(buta-1,3-dien-2-yl)-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.05,14.06,11.019,24]hexacosane-3,11,16,24-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.47 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 640.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.873365200000002 |
| Inchi | InChI=1S/C40H64O6/c1-13-27(3)37(41)25-29-33(9)19-15-17-31(5,6)39(33,43)24-22-36(29,12)46-38(42,28(4)14-2)26-30-34(10)20-16-18-32(7,8)40(34,44)23-21-35(30,11)45-37/h13-14,29-30,41-44H,1-4,15-26H2,5-12H3/t29-,30-,33-,34-,35-,36-,37-,38-,39-,40-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@]1(CC[C@@]3([C@@H]2C[C@@](O[C@@]4(CC[C@@]5([C@@]([C@H]4C[C@@](O3)(C(=C)C=C)O)(CCCC5(C)C)C)O)C)(C(=C)C=C)O)C)O)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scapania Undulata (Plant) Rel Props:Source_db:cmaup_ingredients