(1R,4E,6R,11R,14R,17Z,19R,24R)-11,24-dihydroxy-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.05,14.06,11.019,24]hexacosa-4,17-diene-3,16-dione
PubChem CID: 163194518
Connections displayed (default: 10).
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4E,6R,11R,14R,17Z,19R,24R)-11,24-dihydroxy-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.05,14.06,11.019,24]hexacosa-4,17-diene-3,16-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C32H48O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKJYKDHBQXUBKE-WCXNNLSISA-N |
| Fcsp3 | 0.8125 |
| Logs | -5.826 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.798 |
| Compound Name | (1R,4E,6R,11R,14R,17Z,19R,24R)-11,24-dihydroxy-1,6,10,10,14,19,23,23-octamethyl-2,15-dioxapentacyclo[16.8.0.05,14.06,11.019,24]hexacosa-4,17-diene-3,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.268126000000002 |
| Inchi | InChI=1S/C32H48O6/c1-25(2)11-9-13-27(5)21-19-23(33)38-30(8)16-18-32(36)26(3,4)12-10-14-28(32,6)22(30)20-24(34)37-29(21,7)15-17-31(25,27)35/h19-20,35-36H,9-18H2,1-8H3/b21-19-,22-20+/t27-,28-,29-,30-,31-,32-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@]1(CC[C@@]3(/C2=C/C(=O)O[C@@]\4(CC[C@@]5([C@@](/C4=C/C(=O)O3)(CCCC5(C)C)C)O)C)C)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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