Secondary metabolite: Blazeispirol Y
Summary
Molecular formula: C28H36O6
SMILES: O=C1CC[C@]2(C(=C1)C(=O)C=C1[C@]2(O)C=C[C@]2([C@@]31CC[C@@H]2[C@@H]([C@@]1(O3)OC([C@H]([C@H]1O)C)(C)C)C)C)CInChI: InChI=1S/C28H36O6/c1-15-18-8-10-27(34-28(15)22(31)16(2)23(3,4)33-28)21-14-20(30)19-13-17(29)7-9-24(19,5)26(21,32)12-11-25(18,27)6/h11-16,18,22,31-32H,7-10H2,1-6H3/t15?,16-,18+,22+,24-,25+,26+,27-,28-/m0/s1InChIKey: FIPQOHZMDJGHRY-PULCUEGVSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Naphthopyrans
Synonymous chemical names:blazeispirol y
Chemical structure download

Physicochemical properties
Property name | Tool | Property value |
---|
Molecular weight (g/mol) | RDKit | 468.59 |
Log P | RDKit | 3.42 |
Topological polar surface area (Å2) | RDKit | 93.06 |
Number of hydrogen bond acceptors | RDKit | 6 |
Number of hydrogen bond donors | RDKit | 2 |
Number of carbon atoms | RDKit | 28 |
Number of heavy atoms | RDKit | 34 |
Number of heteroatoms | RDKit | 6 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 9 |
Stereochemical complexity | RDKit | 0.32 |
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 | 0 |
Number of aliphatic carbocycles | RDKit | 4 |
Number of aliphatic heterocycles | RDKit | 2 |
Number of aliphatic rings | RDKit | 6 |
Number of aromatic carbocycles | RDKit | 0 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 0 |
Total number of rings | RDKit | 6 |
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 | 6 |