CID 23265676
PubChem CID: 23265676
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| Compound Synonyms | 11026-01-0, (3S,5R,6S,8S,10S,13R,14S,16S,17R)-17-[(2S,5R)-5-(2-Hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCCC3)CCC21 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | O[C@H]C[C@@][C@][C@H]5[C@]C)CC[C@@H]O5)CO)C)C)))))))C)CC=C[C@H]6C[C@H]O)[C@@H][C@]6C)CC[C@@H]C6C)C))O)))))))))))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C(C3CCCO3)CCC21 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 910.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3S,5R,6S,8S,10S,13R,14S,16S,17R)-17-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6,16-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O5 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC(C3CCCO3)C2C1 |
| Inchi Key | KNESISUQBYQIIU-VQZKCCIMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | sapogenin a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC |
| Compound Name | CID 23265676 |
| Exact Mass | 490.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 490.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O5/c1-25(2)21(33)10-12-27(5)17-9-13-28(6)24(30(8)14-11-22(35-30)26(3,4)34)20(32)16-29(28,7)18(17)15-19(31)23(25)27/h9,18-24,31-34H,10-16H2,1-8H3/t18-,19+,20+,21+,22-,23+,24+,27-,28-,29+,30+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H](O1)C(C)(C)O)[C@H]2[C@H](C[C@@]3([C@@]2(CC=C4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)O |
| 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 Asparagus Adscendens (Plant) Rel Props:Reference:ISBN:9780387706375 - 2. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:ISBN:9788185042084