3-[(1R,2R,4aS,4bR,6aR,10aR,10bS,12aS)-2-ethenyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]propanoic acid
PubChem CID: 12314769
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H][C@@][C@@H]6CCC=O)O)))))C)CC[C@@][C@]6C)CC[C@@][C@H]6CCCC6))C)C))))C)))))C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | 3-[(1R,2R,4aS,4bR,6aR,10aR,10bS,12aS)-2-ethenyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O2 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Inchi Key | RLBWCQXLSQFXJK-RKIYCPPPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | putranjivic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC, CC(=O)O |
| Compound Name | 3-[(1R,2R,4aS,4bR,6aR,10aR,10bS,12aS)-2-ethenyl-2,4b,6a,9,9,10b,12a-heptamethyl-1,3,4,4a,5,6,7,8,10,10a,11,12-dodecahydrochrysen-1-yl]propanoic acid |
| Exact Mass | 442.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.381 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 442.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O2/c1-9-26(4)13-12-22-28(6,21(26)10-11-24(31)32)17-19-30(8)23-20-25(2,3)14-15-27(23,5)16-18-29(22,30)7/h9,21-23H,1,10-20H2,2-8H3,(H,31,32)/t21-,22+,23-,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@H]4CC[C@]([C@H]([C@@]4(CC[C@]3([C@@H]1CC(CC2)(C)C)C)C)CCC(=O)O)(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:9788172360818