(1R,4R,5R,8R,9R,10S,13R,14R,17R,18R,19S,20S)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one
PubChem CID: 52952432
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 |
| Np Classifier Class | Oleanane triterpenoids, Ursane and Taraxastane triterpenoids |
| Deep Smiles | OC[C@]C)[C@@H]O)CC[C@][C@H]6CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@H]6[C@H]C)[C@]CC6))OC6=O)))C))))))))))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 902.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4R,5R,8R,9R,10S,13R,14R,17R,18R,19S,20S)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 |
| Inchi Key | FZCYLMSZZKTPOH-JOBMCSGYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | nahagenin |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | (1R,4R,5R,8R,9R,10S,13R,14R,17R,18R,19S,20S)-10-hydroxy-9-(hydroxymethyl)-4,5,9,13,19,20-hexamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one |
| Exact Mass | 472.355 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.355 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 472.7 |
| 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/C30H48O4/c1-18-23-19-7-8-21-25(2)11-10-22(32)26(3,17-31)20(25)9-12-28(21,5)27(19,4)13-15-30(23)16-14-29(18,6)34-24(30)33/h18-23,31-32H,7-17H2,1-6H3/t18-,19+,20+,21+,22-,23-,25-,26-,27+,28+,29-,30+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC[C@@]26CC[C@@]1(OC6=O)C)C)C)(C)CO)O)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 Fagonia Cretica (Plant) Rel Props:Reference:ISBN:9780387706375