Secondary metabolite: Blazeispirol Z
Summary
Molecular formula: C28H38O5
SMILES: CC(=O)CC[C@@]1(C)C(=O)C=CC2=C1C=C[C@]1([C@@]32CC[C@@H]1[C@@H]([C@@]1(O3)OC([C@H]([C@H]1O)C)(C)C)C)CInChI: InChI=1S/C28H38O5/c1-16(29)10-13-25(6)20-11-14-26(7)19-12-15-27(26,21(20)8-9-22(25)30)33-28(17(19)2)23(31)18(3)24(4,5)32-28/h8-9,11,14,17-19,23,31H,10,12-13,15H2,1-7H3/t17-,18-,19+,23+,25+,26+,27-,28-/m0/s1InChIKey: JVIAZBVHYUCQQG-NAKLDNGTSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Naphthopyrans
Synonymous chemical names:blazeispirol z
Chemical structure download

Physicochemical properties
Property name | Tool | Property value |
---|
Molecular weight (g/mol) | RDKit | 454.61 |
Log P | RDKit | 4.69 |
Topological polar surface area (Å2) | RDKit | 72.83 |
Number of hydrogen bond acceptors | RDKit | 5 |
Number of hydrogen bond donors | RDKit | 1 |
Number of carbon atoms | RDKit | 28 |
Number of heavy atoms | RDKit | 33 |
Number of heteroatoms | RDKit | 5 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 8 |
Stereochemical complexity | RDKit | 0.29 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 8 |
Number of sp3 hybridized carbon atoms | RDKit | 20 |
Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.71 |
Shape complexity | RDKit | 0.71 |
Number of rotatable bonds | SwissADME | 3 |
Number of aliphatic carbocycles | RDKit | 3 |
Number of aliphatic heterocycles | RDKit | 2 |
Number of aliphatic rings | RDKit | 5 |
Number of aromatic carbocycles | RDKit | 0 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 0 |
Total number of rings | RDKit | 5 |
Number of saturated carbocycles | RDKit | 1 |
Number of saturated heterocycles | RDKit | 2 |
Number of saturated rings | RDKit | 3 |
Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 5 |