(10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-8,8,12,16,21,27-hexamethyl-29-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]triaconta-10,12,14,16,18,20,22,24,26,28-decaene-2,9-dione
PubChem CID: 162858786
Connections displayed (default: 10).
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| Topological Polar Surface Area | 34.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-8,8,12,16,21,27-hexamethyl-29-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]triaconta-10,12,14,16,18,20,22,24,26,28-decaene-2,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 14.2 |
| Molecular Formula | C45H64O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSMWBFJQGYVLLV-MKUJIRGLSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -4.873 |
| Rotatable Bond Count | 18.0 |
| Logd | 4.908 |
| Compound Name | (10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-8,8,12,16,21,27-hexamethyl-29-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]triaconta-10,12,14,16,18,20,22,24,26,28-decaene-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.491 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.491 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 637.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 10.0 |
| Esol | -11.541131 |
| Inchi | InChI=1S/C45H64O2/c1-35(22-14-12-15-25-38(4)34-40(6)43-39(5)28-21-33-45(43,10)11)23-17-18-24-36(2)26-20-27-37(3)30-31-42(47)44(8,9)32-19-13-16-29-41(7)46/h12,14-15,17-18,20,22-28,30-31,34,43H,13,16,19,21,29,32-33H2,1-11H3/b15-12+,18-17+,22-14+,26-20+,31-30+,35-23+,36-24+,37-27+,38-25+,40-34+/t43-/m1/s1 |
| Smiles | CC1=CCCC([C@H]1/C(=C/C(=C/C=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)CCCCCC(=O)C)/C)/C)/C)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 10.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients