[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,22S,27R)-9,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-5,15,25-trien-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate
PubChem CID: 137660323
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4101399 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,22S,27R)-9,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-5,15,25-trien-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C35H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCKFNKUYCRKGPL-QFNIKXPNSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -4.181 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.936 |
| Compound Name | [(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R,22S,27R)-9,21,22-trihydroxy-5-(hydroxymethyl)-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-5,15,25-trien-9-yl]methyl (E)-4-hydroxy-3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 636.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1962028000000022 |
| Inchi | InChI=1S/C35H40O11/c1-13(10-36)5-24(38)44-12-33(42)21-8-20(21)31(3)22(33)9-19-17(11-37)29(40)45-34(19)23(31)7-16-15-6-18(15)32(4)26(16)27(34)25-14(2)28(39)46-35(25,43)30(32)41/h5,7,15,18,20-23,26-27,30,36-37,41-43H,6,8-12H2,1-4H3/b13-5+/t15-,18-,20-,21+,22-,23+,26+,27+,30-,31+,32+,33+,34+,35+/m1/s1 |
| Smiles | CC1=C2[C@H]3[C@@H]4C(=C[C@@H]5[C@@]36C(=C(C(=O)O6)CO)C[C@@H]7[C@@]5([C@@H]8C[C@@H]8[C@]7(COC(=O)/C=C(\C)/CO)O)C)[C@H]9C[C@H]9[C@@]4([C@H]([C@]2(OC1=O)O)O)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients