(4,10,14-Triacetyloxy-22,25-dihydroxy-11,15,17,22,23-pentamethyl-3,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl) acetate
PubChem CID: 5321587
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,10,14-triacetyloxy-22,25-dihydroxy-11,15,17,22,23-pentamethyl-3,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C36H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HKSRTGSAOLNZLX-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.986 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.335 |
| Compound Name | (4,10,14-Triacetyloxy-22,25-dihydroxy-11,15,17,22,23-pentamethyl-3,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 702.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7085500000000025 |
| Inchi | InChI=1S/C36H46O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(26(24)42)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(27(25(20)41)45-13(2)37)11-18-28(49-18)30(33)47-15(4)39/h10,12,17-18,20-24,26-31,42,44H,11H2,1-9H3 |
| Smiles | CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(CC7C(C6OC(=O)C)O7)C(C5=O)OC(=O)C)C)C)(C(C(=O)O2)(C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Plantaginea (Plant) Rel Props:Source_db:cmaup_ingredients