methyl (2Z)-2-[(2R,8S,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R)-9-(acetyloxymethyl)-16,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-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: 54671541
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (2Z)-2-[(2R,8S,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R)-9-(acetyloxymethyl)-16,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-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 | 0.7 |
| Molecular Formula | C33H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXFDRCYQIQGSHW-YJZJOYDFSA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -4.502 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.384 |
| Compound Name | methyl (2Z)-2-[(2R,8S,9R,10S,12R,13S,14S,16S,17S,19R,20S,21R)-9-(acetyloxymethyl)-16,21-dihydroxy-5-(hydroxymethyl)-13,20-dimethyl-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 | 594.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5529734000000026 |
| Inchi | InChI=1S/C33H38O10/c1-12(28(38)41-5)23-24-26-31(4,27(37)25(23)36)20-8-21(20)32(26,40)9-22-30(3)17-6-14(17)16(11-42-13(2)35)18(30)7-19-15(10-34)29(39)43-33(19,22)24/h14,16-18,20-22,27,34,37,40H,6-11H2,1-5H3/b23-12-/t14-,16-,17-,18+,20-,21+,22+,27+,30+,31+,32+,33+/m1/s1 |
| Smiles | C/C(=C\1/C(=O)[C@@H]([C@]2([C@@H]3C[C@@H]3[C@@]4(C2=C1[C@@]56[C@@H](C4)[C@]7([C@@H]8C[C@@H]8[C@H]([C@@H]7CC5=C(C(=O)O6)CO)COC(=O)C)C)O)C)O)/C(=O)OC |
| 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