methyl (2Z)-2-[(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S)-7-acetyloxy-16-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: 135026557
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4067208 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (2Z)-2-[(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S)-7-acetyloxy-16-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 | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C33H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QDYZIIKYQJUAMK-VQCGBLPOSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.108 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.21 |
| Compound Name | methyl (2Z)-2-[(2S,7R,8S,10S,12R,13S,14S,16S,17S,19R,20S)-7-acetyloxy-16-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 | 560.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.870986600000002 |
| Inchi | InChI=1S/C33H36O8/c1-12-16-8-17(16)31(6)21-11-32(38)19-9-18(19)30(5)10-20(35)22(13(2)28(36)39-7)25(27(30)32)33(21)24(14(3)29(37)41-33)26(23(12)31)40-15(4)34/h16-19,21,23,26,38H,1,8-11H2,2-7H3/b22-13+/t16-,17-,18-,19+,21+,23-,26-,30+,31-,32+,33-/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3([C@H]5[C@@]2(C\6=C7[C@@](CC(=O)/C6=C(/C)\C(=O)OC)([C@@H]8C[C@@H]8[C@]7(C5)O)C)OC1=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients