(4S,8R,18S,22R,26S)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone
PubChem CID: 162982094
Connections displayed (default: 10).
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| Topological Polar Surface Area | 233.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4S,8R,18S,22R,26S)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C32H38O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QFILNQIVBJLREP-RBIWONGKSA-N |
| Fcsp3 | 0.46875 |
| Logs | -4.112 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.62 |
| Compound Name | (4S,8R,18S,22R,26S)-12,14,30,32-tetrahydroxy-22-(hydroxymethyl)-4,8,18,26-tetramethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.010,15]dotriaconta-1(28),10(15),11,13,29,31-hexaene-2,6,16,20,24-pentone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 662.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 662.221 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 662.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.515710370212768 |
| Inchi | InChI=1S/C32H38O15/c1-15-5-19-9-21(34)11-24(36)29(19)32(42)46-18(4)8-27(39)47-23(14-33)13-28(40)44-16(2)6-20-10-22(35)12-25(37)30(20)31(41)45-17(3)7-26(38)43-15/h9-12,15-18,23,33-37H,5-8,13-14H2,1-4H3/t15-,16+,17+,18+,23-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C(=CC(=C2)O)O)C(=O)O[C@H](CC(=O)O[C@H](CC(=O)O[C@H](CC3=C(C(=CC(=C3)O)O)C(=O)O[C@H](CC(=O)O1)C)C)CO)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients