(1R,4R,5R,8R,10R,11R,13R,14R,17R,18S,19S,20R)-10,11-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-22-one
PubChem CID: 101666877
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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 | O[C@@H]C[C@@]C)[C@H]C[C@H]6O))C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@][C@@H]6[C@H]C)[C@@]C)CC6))OC6=O))))))))))))))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 | 913.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1R,4R,5R,8R,10R,11R,13R,14R,17R,18S,19S,20R)-10,11-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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 | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O4 |
| Scaffold Graph Node Bond Level | O=C1OC2CCC13CCC1C4CCC5CCCCC5C4CCC1C3C2 |
| Inchi Key | LOQAFRKIRFCVFJ-SFOLIJKKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | careyagenolide, careyagenolide(a triterpene lactone) |
| Esol Class | Poorly soluble |
| Functional Groups | CO, COC(C)=O |
| Compound Name | (1R,4R,5R,8R,10R,11R,13R,14R,17R,18S,19S,20R)-10,11-dihydroxy-4,5,9,9,13,19,20-heptamethyl-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/c1-17-22-18-8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)10-11-28(21,6)27(18,5)12-14-30(22)15-13-29(17,7)34-24(30)33/h17-23,31-32H,8-16H2,1-7H3/t17-,18+,19+,20-,21+,22+,23-,26-,27+,28+,29+,30+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H]3CC[C@H]4[C@]([C@@]3(CC[C@@]25CC[C@]1(OC5=O)C)C)(CC[C@@H]6[C@@]4(C[C@H]([C@@H](C6(C)C)O)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 Careya Arborea (Plant) Rel Props:Reference:ISBN:9788172361150