(10-Acetyloxy-4,5,22-trihydroxy-11,15,17,22,23-pentamethyl-3,21,25-trioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosan-14-yl) acetate
PubChem CID: 5321591
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10-acetyloxy-4,5,22-trihydroxy-11,15,17,22,23-pentamethyl-3,21,25-trioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosan-14-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C32H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJHLDNGQIHCVST-UHFFFAOYSA-N |
| Fcsp3 | 0.84375 |
| Logs | -4.043 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.42 |
| Compound Name | (10-Acetyloxy-4,5,22-trihydroxy-11,15,17,22,23-pentamethyl-3,21,25-trioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacosan-14-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 618.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 618.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.739391200000001 |
| Inchi | InChI=1S/C32H42O12/c1-11-8-17-30(6,31(7,39)27(38)44-17)21-19(11)28(4)16(41-12(2)33)9-14-18(20(28)23(21)36)22(35)25(37)32(40)10-15-24(43-15)26(29(14,32)5)42-13(3)34/h11,14-21,24-26,37,39-40H,8-10H2,1-7H3 |
| Smiles | CC1CC2C(C3C1C4(C(CC5C(C4C3=O)C(=O)C(C6(C5(C(C7C(C6)O7)OC(=O)C)C)O)O)OC(=O)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