(2S)-4-[(2R,8R,13R,14S,17R,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
PubChem CID: 162899401
Connections displayed (default: 10).
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| Topological Polar Surface Area | 148.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-4-[(2R,8R,13R,14S,17R,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C35H66O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRCFRVYGUCFTPA-JGWFSPKTSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.934 |
| Rotatable Bond Count | 29.0 |
| Logd | 4.01 |
| Compound Name | (2S)-4-[(2R,8R,13R,14S,17R,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.476 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.476 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.413011000000006 |
| Inchi | InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-17-16-19-29(36)18-13-12-14-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29+,30+,31-,32+,33+,34-/m0/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beilschmiedia Tsangii (Plant) Rel Props:Source_db:cmaup_ingredients