[(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155511007
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| Compound Synonyms | CHEMBL4435216 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1440.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C35H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDQFFDKSDHMICL-IPWXMZCPSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -3.204 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.452 |
| Compound Name | [(1'R,2'R,3R,3aR,4S,5'S,6R,6aR,9'S,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.8936198000000015 |
| Inchi | InChI=1S/C35H44O8/c1-8-17(2)28(36)41-22-15-32(6,39)21-10-9-18(3)23(21)26-24(22)35(30(38)43-26)16-34-14-13-31(35,5)27(34)25-20(11-12-33(34,7)40)19(4)29(37)42-25/h8-9,13-14,20-27,39-40H,4,10-12,15-16H2,1-3,5-7H3/b17-8+/t20-,21+,22-,23-,24+,25-,26+,27-,31+,32+,33+,34-,35-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@@]([C@@H]2CC=C([C@@H]2[C@@H]3[C@@H]1[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients