Secondary metabolite: 3b,7b,15b-Trihydroxy-11,23-dioxo-lanost-8,16-dien-26-oic acid
Summary
Molecular formula: C30H44O7
SMILES: O=C(C[C@H](C1=C[C@H]([C@@]2([C@]1(C)CC(=O)C1=C2[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)O)C)CC(C(=O)O)CInChI: InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h12,15-16,19,21-23,32,34-35H,8-11,13-14H2,1-7H3,(H,36,37)/t15-,16?,19+,21+,22+,23-,28+,29-,30+/m1/s1InChIKey: LDARGZHEYGQTJX-RYFQOAETSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Lipids and lipid-like moleculesClass: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names:3b,7b,15b-trihydroxy-11,23-dioxo-lanost-8,16-dien-26-oic acid, 3β,7β,15β-trihydroxy-11, 23-dioxo-lanost-8,16-dien-26-oic acid
Chemical structure download

Physicochemical properties
Property name | Tool | Property value |
---|
Molecular weight (g/mol) | RDKit | 516.67 |
Log P | RDKit | 3.84 |
Topological polar surface area (Å2) | RDKit | 132.13 |
Number of hydrogen bond acceptors | RDKit | 6 |
Number of hydrogen bond donors | RDKit | 4 |
Number of carbon atoms | RDKit | 30 |
Number of heavy atoms | RDKit | 37 |
Number of heteroatoms | RDKit | 7 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 9 |
Stereochemical complexity | RDKit | 0.3 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 7 |
Number of sp3 hybridized carbon atoms | RDKit | 23 |
Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.77 |
Shape complexity | RDKit | 0.77 |
Number of rotatable bonds | SwissADME | 6 |
Number of aliphatic carbocycles | RDKit | 4 |
Number of aliphatic heterocycles | RDKit | 0 |
Number of aliphatic rings | RDKit | 4 |
Number of aromatic carbocycles | RDKit | 0 |
Number of aromatic heterocycles | RDKit | 0 |
Number of aromatic rings | RDKit | 0 |
Total number of rings | RDKit | 4 |
Number of saturated carbocycles | RDKit | 1 |
Number of saturated heterocycles | RDKit | 0 |
Number of saturated rings | RDKit | 1 |
Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 4 |