(10,25-Diacetyloxy-3,22-dihydroxy-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: 5321583
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (10,25-diacetyloxy-3,22-dihydroxy-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 | 1.5 |
| Molecular Formula | C33H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QWNIQJYXYUGFAR-UHFFFAOYSA-N |
| Fcsp3 | 0.7878787878787878 |
| Logs | -3.519 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.247 |
| Compound Name | (10,25-Diacetyloxy-3,22-dihydroxy-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 | 630.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 630.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 630.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.305559400000002 |
| Inchi | InChI=1S/C33H42O12/c1-11-8-17-23(33(7,40)30(39)45-17)21-22(11)32(6)19(41-12(2)34)10-15-20(24(32)28(21)42-13(3)35)26(38)25(37)16-9-18-27(44-18)29(31(15,16)5)43-14(4)36/h8,11,15-16,18-24,26-29,38,40H,9-10H2,1-7H3 |
| Smiles | CC1C=C2C(C3C1C4(C(CC5C(C4C3OC(=O)C)C(C(=O)C6C5(C(C7C(C6)O7)OC(=O)C)C)O)OC(=O)C)C)C(C(=O)O2)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tacca Plantaginea (Plant) Rel Props:Source_db:cmaup_ingredients