(10,13,14-Triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosa-2,18-dien-25-yl) acetate
PubChem CID: 5321586
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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 | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10,13,14-triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosa-2,18-dien-25-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C36H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QREUCQIXJGQKSM-UHFFFAOYSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -4.419 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.486 |
| Compound Name | (10,13,14-Triacetyloxy-3,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosa-2,18-dien-25-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 700.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 700.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.626750800000002 |
| Inchi | InChI=1S/C36H44O14/c1-12-10-19-35(8,36(9,44)32(43)50-19)24-21(12)34(7)22(28(24)45-13(2)37)20-23(29(46-14(3)38)31(34)48-16(5)40)33(6)17(25(41)26(20)42)11-18-27(49-18)30(33)47-15(4)39/h10,12,17-18,21-24,27-31,42,44H,11H2,1-9H3 |
| Smiles | CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5=C(C(=O)C6CC7C(O7)C(C6(C5C(C4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)(C(C(=O)O2)(C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Plantaginea (Plant) Rel Props:Source_db:cmaup_ingredients