(10,14,25-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]pentacos-18-en-13-yl) 2-hydroxyacetate
PubChem CID: 5321590
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10,14,25-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]pentacos-18-en-13-yl) 2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C36H46O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKCWGPIJGQKWGE-UHFFFAOYSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.636 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.889 |
| Compound Name | (10,14,25-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]pentacos-18-en-13-yl) 2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 718.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.332243800000001 |
| Inchi | InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3 |
| Smiles | CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)OC(=O)CO)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)C)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