Hongencaotone
PubChem CID: 10326402
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| Compound Synonyms | hongencaotone, (1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.01,26.03,16.06,15.09,14.020,25]triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione, (1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo(16.12.0.01,26.03,16.06,15.09,14.020,25)triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione, CHEMBL508942, 355419-84-0 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,14R,18R,26S)-24-hydroxy-10,10,14,26,30,30-hexamethyl-4,22-di(propan-2-yl)-2,17-dioxaheptacyclo[16.12.0.01,26.03,16.06,15.09,14.020,25]triaconta-3,5,8,15,19,21,24-heptaene-7,23-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 9.3 |
| Is Pains | False |
| Molecular Formula | C40H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FDZOSTAWHXJLCT-TURKYLLISA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Hongencaotone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.366 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 610.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 610.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.427643666666667 |
| Inchi | InChI=1S/C40H50O5/c1-21(2)24-17-23-18-29-40(37(7,8)14-12-16-39(40,10)30(23)33(43)32(24)42)45-34-25(22(3)4)19-26-27(41)20-28-36(5,6)13-11-15-38(28,9)31(26)35(34)44-29/h17-22,29,43H,11-16H2,1-10H3/t29-,38-,39+,40+/m1/s1 |
| Smiles | CC(C)C1=CC2=C[C@@H]3[C@]4([C@](C2=C(C1=O)O)(CCCC4(C)C)C)OC5=C(C=C6C(=O)C=C7[C@](C6=C5O3)(CCCC7(C)C)C)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Prionitis (Plant) Rel Props:Source_db:cmaup_ingredients