(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2,3-dihydrofuran-4-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadecane-3,7-diol
PubChem CID: 101113617
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC23CC12CCC3C1CCC(C2CC2)C1 |
| Np Classifier Class | Cycloapotirucallane triterpenoids |
| Deep Smiles | O[C@@H]CC[C@][C@H]C6C)C))C[C@H][C@@][C@@H]6CC[C@][C@]6CC[C@@H]5C=CO[C@H]C5)[C@@H]OC3C)C)))))))))))C3))))))C))O))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC23CC12CCC3C1COC(C2CO2)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2,3-dihydrofuran-4-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadecane-3,7-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O4 |
| Scaffold Graph Node Bond Level | C1=C(C2CCC34CC23CCC2C3CCCCC3CCC24)CC(C2CO2)O1 |
| Inchi Key | SUFZQEDPLSRMBD-UFNWJZIMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ailanthol |
| Esol Class | Poorly soluble |
| Functional Groups | CC1(C)O[C@H]1C, CC1=COCC1, CO |
| Compound Name | (1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2R)-2-[(2S)-3,3-dimethyloxiran-2-yl]-2,3-dihydrofuran-4-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.01,14.02,11.05,10]octadecane-3,7-diol |
| Exact Mass | 470.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O4/c1-25(2)21-14-23(32)28(6)20(27(21,5)10-9-22(25)31)8-11-29-16-30(28,29)12-7-18(29)17-13-19(33-15-17)24-26(3,4)34-24/h15,18-24,31-32H,7-14,16H2,1-6H3/t18-,19-,20-,21+,22-,23-,24+,27-,28+,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@H](C([C@@H]1C[C@H]([C@@]3([C@@H]2CC[C@@]45[C@@]3(C4)CC[C@@H]5C6=CO[C@H](C6)[C@H]7C(O7)(C)C)C)O)(C)C)O |
| 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 Ailanthus Triphysa (Plant) Rel Props:Reference:ISBN:9788185042138