(E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
PubChem CID: 10026895
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | C[C@@H][C@H]CC[C@@][C@]5C)CCC=C6CC[C@@H][C@]6C)C=CC=O)C6C)C))))))))))))))C)))))CC/C=C/C=O)O))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 950.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H44O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | QTQDQJJKVBLPOP-YAMUFALGSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pistacigerrimone b |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)O, CC(=O)C=CC, CC(C)=C(C)C |
| Compound Name | (E,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-5,6,7,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H44O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,15-16,19,21,24H,8-9,11-14,17-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,24+,28-,29-,30+/m1/s1 |
| Smiles | C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362461