methyl (2Z)-2-[(2R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-16-hydroperoxy-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate
PubChem CID: 54671620
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3809663 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2Z)-2-[(2R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-16-hydroperoxy-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C31H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CUGZBEHTWRBHKV-AOSINFTKSA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -5.066 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.392 |
| Compound Name | methyl (2Z)-2-[(2R,8S,10S,12R,13S,14S,16S,17S,19R,20S,21R)-16-hydroperoxy-21-hydroxy-5,13,20-trimethyl-9-methylidene-4,22-dioxo-3-oxaoctacyclo[14.7.1.02,6.02,14.08,13.010,12.017,19.020,24]tetracosa-1(24),5-dien-23-ylidene]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7944510000000022 |
| Inchi | InChI=1S/C31H34O8/c1-11-14-7-17(14)28(4)15(11)8-16-12(2)27(35)38-31(16)20(28)10-30(39-36)19-9-18(19)29(5)24(30)22(31)21(23(32)25(29)33)13(3)26(34)37-6/h14-15,17-20,25,33,36H,1,7-10H2,2-6H3/b21-13-/t14-,15+,17-,18-,19+,20+,25+,28-,29+,30+,31+/m1/s1 |
| Smiles | CC1=C2C[C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(C\6=C7[C@]([C@@H]8C[C@@H]8[C@]7(C5)OO)([C@H](C(=O)/C6=C(/C)\C(=O)OC)O)C)OC1=O)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actinidia Deliciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lepidium Apetalum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Momordica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients