(5S)-3-[(2R,8R,13R,14S,17R,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-5-hydroxy-5-methylfuran-2-one
PubChem CID: 163040289
Connections displayed (default: 10).
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| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5S)-3-[(2R,8R,13R,14S,17R,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-5-hydroxy-5-methylfuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C35H66O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFVHJOURCDULTC-KXGSVLIQSA-N |
| Fcsp3 | 0.9142857142857144 |
| Logs | -4.742 |
| Rotatable Bond Count | 29.0 |
| Logd | 3.623 |
| Compound Name | (5S)-3-[(2R,8R,13R,14S,17R,18S)-2,8,13,14,17,18-hexahydroxytriacontyl]-5-hydroxy-5-methylfuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 630.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.471 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 630.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.033404800000005 |
| Inchi | InChI=1S/C35H66O9/c1-3-4-5-6-7-8-9-10-11-15-21-30(38)32(40)23-24-33(41)31(39)22-17-16-19-28(36)18-13-12-14-20-29(37)25-27-26-35(2,43)44-34(27)42/h26,28-33,36-41,43H,3-25H2,1-2H3/t28-,29-,30+,31-,32-,33+,35+/m1/s1 |
| Smiles | CCCCCCCCCCCC[C@@H]([C@@H](CC[C@@H]([C@@H](CCCC[C@@H](CCCCC[C@H](CC1=C[C@@](OC1=O)(C)O)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