(1S,3R,8S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2S,5S)-3,5,6-trihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
PubChem CID: 101316899
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23CC24CCC2CCCC2C4CCC3C1CCC1CCCCC1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | OC[C@H]O[C@@H]OCCC=O)CC[C@@][C@H]6CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CC[C@@]CO)C)C))CO))O)))O))C))))))C))))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC23CC24CCC2CCCC2C4CCC3C1COC1CCCCO1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,8S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2S,5S)-3,5,6-trihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H60O11 |
| Scaffold Graph Node Bond Level | O=C1CCC23CC24CCC2CCCC2C4CCC3C1COC1CCCCO1 |
| Inchi Key | HESDANYIVQLPLI-PTPJIFFCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | cymbidoside |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CO, CO[C@@H](C)OC |
| Compound Name | (1S,3R,8S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2S,5S)-3,5,6-trihydroxy-5-(hydroxymethyl)-6-methylheptan-2-yl]-7-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one |
| Exact Mass | 668.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.414 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 668.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H60O11/c1-19(24(40)14-36(45,18-38)31(2,3)44)21-8-10-33(5)26-7-6-22-20(16-46-30-29(43)28(42)27(41)25(15-37)47-30)23(39)9-11-34(22)17-35(26,34)13-12-32(21,33)4/h19-22,24-30,37-38,40-45H,6-18H2,1-5H3/t19-,20?,21+,22-,24?,25+,26-,27+,28-,29+,30+,32+,33-,34+,35-,36-/m0/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C(C[C@](CO)(C(C)(C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Iridioides (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084