(10,14-Diacetyloxy-4,5,22,25-tetrahydroxy-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: 5321589
Connections displayed (default: 10).
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| Topological Polar Surface Area | 216.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10,14-diacetyloxy-4,5,22,25-tetrahydroxy-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 | 0.0 |
| Molecular Formula | C34H44O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GOILZVXLRRKTKY-UHFFFAOYSA-N |
| Fcsp3 | 0.7941176470588235 |
| Logs | -4.697 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.031 |
| Compound Name | (10,14-Diacetyloxy-4,5,22,25-tetrahydroxy-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 | 676.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.273 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 676.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.652214400000002 |
| Inchi | InChI=1S/C34H44O14/c1-11-9-16-31(6,33(8,42)29(41)48-16)21-18(11)30(5)19(23(21)39)17-20(25(44-12(2)35)27(30)45-13(3)36)32(7)28(46-14(4)37)24-15(47-24)10-34(32,43)26(40)22(17)38/h9,11,15,17-21,23-28,39-40,42-43H,10H2,1-8H3 |
| Smiles | CC1C=C2C(C3C1C4(C(C3O)C5C(C(C4OC(=O)C)OC(=O)C)C6(C(C7C(O7)CC6(C(C5=O)O)O)OC(=O)C)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