methyl (2Z)-2-[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-9,21-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-5,16(24)-dien-23-ylidene]propanoate
PubChem CID: 137641835
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| Compound Synonyms | CHEMBL4088420 |
|---|---|
| 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-[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-9,21-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-5,16(24)-dien-23-ylidene]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C33H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTYGXYXSMVKJCZ-UVJOWESFSA-N |
| Fcsp3 | 0.696969696969697 |
| Logs | -4.623 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.131 |
| Compound Name | methyl (2Z)-2-[(1R,2S,8R,9S,10S,12R,13S,14S,17S,19R,20S,21R)-9-(acetyloxymethyl)-9,21-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-5,16(24)-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 | -3.4269734000000023 |
| Inchi | InChI=1S/C33H38O10/c1-12(28(38)41-5)23-25-24-15(14-6-17(14)31(24,4)27(37)26(23)36)7-22-30(3)19-8-20(19)32(40,11-42-13(2)35)21(30)9-18-16(10-34)29(39)43-33(18,22)25/h14,17,19-22,25,27,34,37,40H,6-11H2,1-5H3/b23-12-/t14-,17-,19-,20+,21-,22+,25+,27+,30+,31+,32+,33+/m1/s1 |
| Smiles | C/C(=C/1\[C@H]2C3=C(C[C@@H]4[C@@]25C(=C(C(=O)O5)CO)C[C@@H]6[C@@]4([C@@H]7C[C@@H]7[C@]6(COC(=O)C)O)C)[C@H]8C[C@H]8[C@@]3([C@H](C1=O)O)C)/C(=O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients