[(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24S,25R)-10-acetyloxy-3,22,25-trihydroxy-11,15,17,22,23-pentamethyl-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: 101259326
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24S,25R)-10-acetyloxy-3,22,25-trihydroxy-11,15,17,22,23-pentamethyl-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 | C32H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUJYKRDHFVJLFT-CADLGUROSA-N |
| Fcsp3 | 0.8125 |
| Logs | -3.467 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.404 |
| Compound Name | [(1S,2R,3R,5S,7S,9S,10R,11R,12S,14S,15R,16S,17S,22S,23S,24S,25R)-10-acetyloxy-3,22,25-trihydroxy-11,15,17,22,23-pentamethyl-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 | 602.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 602.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.244997400000002 |
| Inchi | InChI=1S/C32H42O11/c1-11-8-18-31(6,32(7,39)28(38)43-18)22-20(11)30(5)17(40-12(2)33)10-14-19(21(30)25(22)37)24(36)23(35)15-9-16-26(42-16)27(29(14,15)4)41-13(3)34/h8,11,14-17,19-22,24-27,36-37,39H,9-10H2,1-7H3/t11-,14+,15-,16+,17+,19-,20+,21-,22-,24-,25-,26+,27+,29-,30-,31+,32-/m1/s1 |
| Smiles | C[C@@H]1C=C2[C@@]([C@@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3O)[C@H](C(=O)[C@@H]6[C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)C)C)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 Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients