(1R,3S,5R,10S,14S,15S,18S)-15-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-7-one
PubChem CID: 100968228
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)CC1CC13C2CCC1C(C2CCC(C4CC4)C2)CCC13 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | OCO[C@H]C[C@H]5[C@@H]CC[C@][C@@]5C)CC=C[C@]6O[C@H]3C[C@@H][C@]7C)CCC=O)C6C)C)))))))))))))))C)))))))[C@@H]OC3C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(C1)CC1OC13C2CCC1C(C2COC(C4CO4)C2)CCC13 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,3S,5R,10S,14S,15S,18S)-15-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-7-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O5 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=CCC4C(C5COC(C6CO6)C5)CCC4C34OC4CC2C1 |
| Inchi Key | FEWYETCJGHUWCT-GFEBRPIGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | arunachalin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC(O)OC, CC1(C)O[C@H]1C, CC=C(C)[C@@]1(C)O[C@H]1C |
| Compound Name | (1R,3S,5R,10S,14S,15S,18S)-15-[(3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadec-11-en-7-one |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| 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/C30H44O5/c1-25(2)20-15-22-30(34-22)19(27(20,5)11-10-21(25)31)9-12-28(6)17(8-13-29(28,30)7)16-14-18(33-24(16)32)23-26(3,4)35-23/h9,16-18,20,22-24,32H,8,10-15H2,1-7H3/t16-,17-,18+,20-,22-,23-,24?,27+,28-,29-,30+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1C[C@H]3[C@@]4(C2=CC[C@@]5([C@@]4(CC[C@H]5[C@@H]6C[C@@H](OC6O)[C@H]7C(O7)(C)C)C)C)O3)(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 Chisocheton Cumingianus (Plant) Rel Props:Reference:ISBN:9770972795006