methyl (6S,7R,8S,10S,14S,16R,22R,23R,25S)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate
PubChem CID: 24893812
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (6S,7R,8S,10S,14S,16R,22R,23R,25S)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C37H44O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPZJANQVCYBAES-FMLDUCAJSA-N |
| Fcsp3 | 0.6756756756756757 |
| Logs | -5.005 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.605 |
| Compound Name | methyl (6S,7R,8S,10S,14S,16R,22R,23R,25S)-7,14,23-trihydroxy-4-methoxy-6,16,22-trimethyl-25-[(E)-3-phenylprop-2-enoyl]oxy-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.18,15.01,5.06,18.07,16.010,14.022,26]heptacos-12-ene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 696.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 696.278 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 696.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.548925200000002 |
| Inchi | InChI=1S/C37H44O13/c1-31-17-46-25-26(31)34(22(16-21(31)38)48-24(39)12-11-19-9-7-6-8-10-19)18-47-36(44-5,29(40)43-4)28(34)32(2)27(25)50-33(3)20-15-23(37(32,33)42)49-30-35(20,41)13-14-45-30/h6-14,20-23,25-28,30,38,41-42H,15-18H2,1-5H3/b12-11+/t20?,21-,22+,23+,25?,26?,27?,28?,30+,31-,32-,33-,34?,35+,36?,37+/m1/s1 |
| Smiles | C[C@]12COC3C1C4(COC(C4[C@]5(C3O[C@]6([C@@]5([C@@H]7CC6[C@]8(C=CO[C@H]8O7)O)O)C)C)(C(=O)OC)OC)[C@H](C[C@H]2O)OC(=O)/C=C/C9=CC=CC=C9 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients