[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexadecanoate
PubChem CID: 5316920
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.6 |
| Molecular Formula | C43H72O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTLFPCHHNIPLBC-SVUFIMADSA-N |
| Fcsp3 | 0.9302325581395348 |
| Logs | -7.863 |
| Rotatable Bond Count | 16.0 |
| Logd | 6.076 |
| Compound Name | [(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.543 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.543 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 653.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -11.381979000000001 |
| Inchi | InChI=1S/C43H72O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-39(44)46-34-23-25-41(4)33(28-34)20-21-35-36(41)24-26-42(5)37(35)29-38-40(42)32(3)43(47-38)27-22-31(2)30-45-43/h20,31-32,34-38,40H,6-19,21-30H2,1-5H3/t31-,32+,34+,35?,36?,37?,38?,40?,41+,42+,43-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CC5C4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients