(3R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,9,13-triol
PubChem CID: 102239752
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.9 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Dammarane and Protostane triterpenoids, Hopane and Moretane triterpenoids |
| Deep Smiles | O[C@H]C[C@]C)[C@@H][C@@][C@@H]6[C@@H]CC5))CO)C)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 | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Hopanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,9,13-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H52O4 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Inchi Key | CKYLJPOBXVKNJD-NSJYLOGHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | spergulagenol |
| Esol Class | Poorly soluble |
| Functional Groups | CO |
| Compound Name | (3R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13R,13aR,13bS)-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-4,9,13-triol |
| Exact Mass | 476.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.387 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 476.7 |
| 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/C30H52O4/c1-25(2)20-10-14-29(7)21(27(20,5)13-11-22(25)33)15-18(31)24-28(6)12-9-17(26(3,4)34)23(28)19(32)16-30(24,29)8/h17-24,31-34H,9-16H2,1-8H3/t17-,18-,19+,20+,21-,22+,23-,24-,27+,28+,29-,30-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(C[C@@H]([C@@H]5[C@@]4(CC[C@H]5C(C)(C)O)C)O)C)O)C)(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 Glinus Oppositifolius (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172363130; ISBN:9788185042114