(10-Acetyloxy-3,5,22-trihydroxy-11,15,17,22-tetramethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl) acetate
PubChem CID: 5321585
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10-acetyloxy-3,5,22-trihydroxy-11,15,17,22-tetramethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C31H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CEGHWDQGLKYNLC-UHFFFAOYSA-N |
| Fcsp3 | 0.8064516129032258 |
| Logs | -3.192 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.186 |
| Compound Name | (10-Acetyloxy-3,5,22-trihydroxy-11,15,17,22-tetramethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-14-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.063530000000002 |
| Inchi | InChI=1S/C31H40O11/c1-11-7-17-22(30(6,37)27(36)42-17)14-8-15-20-16(9-19(39-12(2)32)28(15,4)21(11)14)29(5)26(40-13(3)33)24-18(41-24)10-31(29,38)25(35)23(20)34/h7,11,14-16,18-24,26,34,37-38H,8-10H2,1-6H3 |
| Smiles | CC1C=C2C(C3C1C4(C(C3)C5C(CC4OC(=O)C)C6(C(C7C(O7)CC6(C(=O)C5O)O)OC(=O)C)C)C)C(C(=O)O2)(C)O |
| 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