[(1R,3R,4R,5R,6R,10S,12S,13S,16S,18S,21R)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate
PubChem CID: 637017
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC1C2CCC23CC24CCC(CC2CCCCC2)CC4CCC13 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@@]C[C@@]3CC[C@@H]C[C@H]6CC[C@H]%11[C@][C@@]%15C)[C@H][C@H]C)CC=O)O[C@H]6C9))))))))C))))))C)C))O[C@@H]OC[C@@H][C@@H][C@H]6O))O))O |
| Heavy Atom Count | 42.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(1R,3R,4R,5R,6R,10S,12S,13S,16S,18S,21R)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H50O9 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CC3C2CCC24CC25CCC(OC2CCCCO2)CC5CCC34)O1 |
| Inchi Key | RKTWPXXLEHCPIO-ZCADTKORSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cimilactone a |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CO, CO[C@H](C)OC |
| Compound Name | [(1R,3R,4R,5R,6R,10S,12S,13S,16S,18S,21R)-4,6,12,17,17-pentamethyl-8-oxo-18-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-3-yl] acetate |
| Exact Mass | 590.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 590.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H50O9/c1-16-11-24(36)41-19-12-30(5)21-8-7-20-29(3,4)22(42-28-27(38)26(37)18(35)14-39-28)9-10-32(20)15-33(21,32)13-23(40-17(2)34)31(30,6)25(16)19/h16,18-23,25-28,35,37-38H,7-15H2,1-6H3/t16-,18+,19+,20-,21+,22+,23-,25+,26+,27-,28+,30+,31-,32-,33+/m1/s1 |
| Smiles | C[C@@H]1CC(=O)O[C@@H]2[C@H]1[C@]3([C@@H](C[C@@]45C[C@@]46CC[C@@H](C([C@H]6CC[C@H]5[C@@]3(C2)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)OC(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16906637