Secondary metabolite: 2,3,23-Trihydroxy-urs-12-en-28-oic acid Summary Molecular formula: C30H48O5
SMILES: OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C InChI: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 InChIKey: JXSVIVRDWWRQRT-UYDOISQJSA-N
Chemical classification Kingdom: Organic compounds
Super class: Lipids and lipid-like molecules Class: Prenol lipids
Sub class: Triterpenoids
Synonymous chemical names: 2,3,23-trihydroxy-urs-12-en-28-oic acid
Chemical structure download Physicochemical properties Property name Tool Property value Molecular weight (g/mol) RDKit 488.71 Log P RDKit 5.03 Topological polar surface area (Å2 ) RDKit 97.99 Number of hydrogen bond acceptors RDKit 4 Number of hydrogen bond donors RDKit 4 Number of carbon atoms RDKit 30 Number of heavy atoms RDKit 35 Number of heteroatoms RDKit 5 Number of nitrogen atoms RDKit 0 Number of sulfur atoms RDKit 0 Number of chiral carbon atoms RDKit 12 Stereochemical complexity RDKit 0.4 Number of sp hybridized carbon atoms RDKit 0 Number of sp2 hybridized carbon atoms RDKit 3 Number of sp3 hybridized carbon atoms RDKit 27 Fraction of sp3 hybridized carbon atoms (Fsp3 ) RDKit 0.9 Shape complexity RDKit 0.9 Number of rotatable bonds SwissADME 2 Number of aliphatic carbocycles RDKit 5 Number of aliphatic heterocycles RDKit 0 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 4 Number of saturated heterocycles RDKit 0 Number of saturated rings RDKit 4 Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
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