(10,14-Diacetyloxy-3,13,22-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-25-yl) acetate
PubChem CID: 5321584
Connections displayed (default: 10).
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| Topological Polar Surface Area | 195.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10,14-diacetyloxy-3,13,22-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-25-yl) acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C33H42O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JCKZPCQDUVAISV-UHFFFAOYSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -3.105 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.084 |
| Compound Name | (10,14-Diacetyloxy-3,13,22-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-25-yl) acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 646.263 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 646.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.787353200000001 |
| Inchi | InChI=1S/C33H42O13/c1-10-8-15-20(33(7,41)30(40)46-15)18-19(10)32(6)22(27(18)42-11(2)34)17-21(25(39)28(32)43-12(3)35)31(5)14(23(37)24(17)38)9-16-26(45-16)29(31)44-13(4)36/h8,10,14,16-22,24-29,38-39,41H,9H2,1-7H3 |
| Smiles | CC1C=C2C(C3C1C4(C(C3OC(=O)C)C5C(C(C4OC(=O)C)O)C6(C(CC7C(C6OC(=O)C)O7)C(=O)C5O)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