[(3S,5S,8R,16S,22R,24S)-10,22-dihydroxy-12,19-bis(2-hydroxypropan-2-yl)-4,4,8,25,25-pentamethyl-11-oxo-2,17-dioxaheptacyclo[16.13.0.03,8.03,16.09,14.021,31.024,29]hentriaconta-1(31),9,12,14,18,20,28-heptaen-5-yl] acetate
PubChem CID: 101599983
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC4CCC5CCC6CCCCC6CC5C4CC34CCCCC4C2C1 |
| Deep Smiles | CC=O)O[C@H]CC[C@][C@@]C6C)C))OccCC=CCCC[C@@H]6C[C@H]c%11ccc%15O[C@H]%19C=CC%23=CO)C=O)C=C6)CO)C)C)))))))))))CO)C)C)))))O))))C)C)))))))))))C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC4CCC5CCC6CCCCC6CC5C4OC34CCCCC4C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,5S,8R,16S,22R,24S)-10,22-dihydroxy-12,19-bis(2-hydroxypropan-2-yl)-4,4,8,25,25-pentamethyl-11-oxo-2,17-dioxaheptacyclo[16.13.0.03,8.03,16.09,14.021,31.024,29]hentriaconta-1(31),9,12,14,18,20,28-heptaen-5-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H54O9 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC3Oc4ccc5c(c4OC34CCCCC4C2=C1)CC1=CCCCC1CC5 |
| Inchi Key | ZVJVFNSFORQHNU-SXRPZUBGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | nilgherron b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=CC)C(C)=C(O)C1=O, CC=C(C)C, CO, cOC |
| Compound Name | [(3S,5S,8R,16S,22R,24S)-10,22-dihydroxy-12,19-bis(2-hydroxypropan-2-yl)-4,4,8,25,25-pentamethyl-11-oxo-2,17-dioxaheptacyclo[16.13.0.03,8.03,16.09,14.021,31.024,29]hentriaconta-1(31),9,12,14,18,20,28-heptaen-5-yl] acetate |
| Exact Mass | 702.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.377 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 702.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H54O9/c1-21(43)49-30-13-15-41(10)32-23(17-27(39(6,7)47)33(45)34(32)46)18-31-42(41,38(30,4)5)51-35-25-16-22-12-11-14-37(2,3)26(22)20-29(44)24(25)19-28(36(35)50-31)40(8,9)48/h12,17-19,26,29-31,44,46-48H,11,13-16,20H2,1-10H3/t26-,29-,30+,31+,41-,42-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2(C3=C(C(=O)C(=CC3=C[C@H]4[C@]2(C1(C)C)OC5=C6CC7=CCCC([C@@H]7C[C@H](C6=CC(=C5O4)C(C)(C)O)O)(C)C)C(C)(C)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Nilgherricus (Plant) Rel Props:Reference:ISBN:9788185042084