[(1S,2S,3R,5S,7S,9S,10R,11R,12S,13R,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-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-13-yl] 2-hydroxyacetate
PubChem CID: 101995300
Connections displayed (default: 10).
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| Topological Polar Surface Area | 222.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | [(1S,2S,3R,5S,7S,9S,10R,11R,12S,13R,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-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-13-yl] 2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C36H46O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKCWGPIJGQKWGE-HVQRTESASA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.166 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.456 |
| Compound Name | [(1S,2S,3R,5S,7S,9S,10R,11R,12S,13R,14R,15R,16S,17S,22S,23S,24R,25R)-10,14,25-triacetyloxy-3,22-dihydroxy-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-13-yl] 2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 718.284 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 718.284 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 718.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.332243800000001 |
| Inchi | InChI=1S/C36H46O15/c1-12-9-18-35(7,36(8,45)32(44)50-18)24-21(12)34(6)22(28(24)46-13(2)38)20-23(29(51-19(41)11-37)31(34)48-15(4)40)33(5)16(25(42)26(20)43)10-17-27(49-17)30(33)47-14(3)39/h9,12,16-17,20-24,26-31,37,43,45H,10-11H2,1-8H3/t12-,16-,17+,20+,21+,22-,23-,24+,26-,27+,28-,29-,30+,31+,33+,34-,35+,36-/m1/s1 |
| Smiles | C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3OC(=O)C)[C@H]5[C@H]([C@H]([C@@H]4OC(=O)C)OC(=O)CO)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)C(=O)[C@@H]5O)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