CID 21679137
PubChem CID: 21679137
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| Compound Synonyms | 11049-57-3, 1-[(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-4,9,13-trihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Abeolupane triterpenoids |
| Deep Smiles | O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@]C)CC5))C=O)C))))C))[C@H]O)C[C@H][C@@]6C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Oxosteroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 1-[(3R,3aR,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bR)-4,9,13-trihydroxy-3,5a,5b,8,8,11a,13b-heptamethyl-2,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-3-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | AWCCLWPHALOMSP-JCIKFPHQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | spergulagenin a, spergulagenin-a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | CID 21679137 |
| Exact Mass | 474.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 474.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O4/c1-17(31)26(4)13-14-28(6)23(26)19(33)16-30(8)24(28)18(32)15-21-27(5)11-10-22(34)25(2,3)20(27)9-12-29(21,30)7/h18-24,32-34H,9-16H2,1-8H3/t18-,19+,20+,21-,22+,23+,24-,26+,27+,28+,29-,30-/m1/s1 |
| Smiles | CC(=O)[C@@]1(CC[C@]2([C@H]1[C@H](C[C@@]3([C@@H]2[C@@H](C[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)O)C)O)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 Glinus Oppositifolius (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788172363130; ISBN:9788185042053; ISBN:9788185042084; ISBN:9788185042114