(3R,8R,16S,22R,24S)-10,22-dihydroxy-12,19-bis(2-hydroxypropan-2-yl)-4,4,8,25,25-pentamethyl-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-11-one
PubChem CID: 101593089
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CC4CCC5CCC6CCCCC6CC5C4CC34CCCCC4C2C1 |
| Deep Smiles | O=CC=CC=C[C@H][C@@][C@]6C)CCCC6C)C))))))OccO6)cccc6CC=CCCC[C@@H]6C[C@H]%11O))))C)C))))))))))CO)C)C)))))))))C=C6CO)C)C))))))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC3OC4CCC5CCC6CCCCC6CC5C4OC34CCCCC4C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,8R,16S,22R,24S)-10,22-dihydroxy-12,19-bis(2-hydroxypropan-2-yl)-4,4,8,25,25-pentamethyl-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-11-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C40H52O7 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CC3Oc4ccc5c(c4OC34CCCCC4C2=C1)CC1=CCCCC1CC5 |
| Inchi Key | SKGZCUTVSQBXDR-OFYJQKEPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | nilgherron a |
| Esol Class | Poorly soluble |
| Functional Groups | CC1=CC(=CC)C(C)=C(O)C1=O, CC=C(C)C, CO, cOC |
| Compound Name | (3R,8R,16S,22R,24S)-10,22-dihydroxy-12,19-bis(2-hydroxypropan-2-yl)-4,4,8,25,25-pentamethyl-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-11-one |
| Exact Mass | 644.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 644.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 644.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C40H52O7/c1-35(2)13-10-12-21-16-24-23(28(41)20-25(21)35)19-27(38(7,8)45)34-33(24)47-40-29(46-34)18-22-17-26(37(5,6)44)31(42)32(43)30(22)39(40,9)15-11-14-36(40,3)4/h12,17-19,25,28-29,41,43-45H,10-11,13-16,20H2,1-9H3/t25-,28-,29+,39-,40-/m1/s1 |
| Smiles | C[C@]12CCCC([C@]13[C@H](C=C4C2=C(C(=O)C(=C4)C(C)(C)O)O)OC5=C(C=C6[C@@H](C[C@@H]7C(=CCCC7(C)C)CC6=C5O3)O)C(C)(C)O)(C)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