(2S)-3-[(1R,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2-ethyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]-2-hydroxypropanoic acid
PubChem CID: 12314771
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | CC[C@@]C)CC[C@H][C@@][C@@H]6C[C@@H]C=O)O))O))))C)CC[C@@][C@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-3-[(1R,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2-ethyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]-2-hydroxypropanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O3 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Inchi Key | OAQDBYFTFNIXJN-TWHPIQCZSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | putranjic acid, putric acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CO |
| Compound Name | (2S)-3-[(1R,2S,4aS,4bR,6aR,10aR,10bS,12aS)-2-ethyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]-2-hydroxypropanoic acid |
| Exact Mass | 460.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 460.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H52O3/c1-9-26(4)11-10-21-28(6,22(26)18-20(31)24(32)33)15-17-30(8)23-19-25(2,3)12-13-27(23,5)14-16-29(21,30)7/h20-23,31H,9-19H2,1-8H3,(H,32,33)/t20-,21-,22+,23+,26-,27+,28+,29+,30-/m0/s1 |
| Smiles | CC[C@]1(CC[C@H]2[C@]([C@@H]1C[C@@H](C(=O)O)O)(CC[C@@]3([C@@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Putranjiva Roxburghii (Plant) Rel Props:Reference:ISBN:9770972795006