3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
PubChem CID: 12313631
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| Compound Synonyms | 465-05-4, 3,4-Secooleana-4(23),12-dien-3-oic acid |
|---|---|
| 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 | Oleanane triterpenoids |
| Deep Smiles | OC=O)CC[C@@]C)[C@@H]CC[C@@][C@@H]6CC=C[C@@]6C)CC[C@@][C@H]6CCC)C)CC6)))))C)))))))))C))))C=C)C |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCCC3CCC21 |
| Classyfire Subclass | Steroid acids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 836.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCCCC2C1 |
| Inchi Key | SRPLWSLPCHPUKL-BIEDGCQKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | nyctanthic acid |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)O, CC=C(C)C |
| Compound Name | 3-[(1S,2S,4aR,4bS,6aR,10aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid |
| Exact Mass | 440.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 440.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h9,21,23-24H,1,10-19H2,2-8H3,(H,31,32)/t21-,23-,24+,27+,28-,29+,30+/m0/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC=C3[C@]2(CC[C@@]4([C@H]3CC(CC4)(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 Ochna Obtusata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Quercus Infectoria (Plant) Rel Props:Reference:ISBN:9780387706375