Tisocalcitate

The CAS register number of Tisocalcitate is 156965-06-9. It also can be called as Isopropyl (1S,3R,5Z,7E,22E,24R)-1,3,24-trihydroxy-9,10-secocholesta-5,7,10(19),22-tetraene-25-carboxylate and the systematic name about this chemical is propan-2-yl (E,3R,6R)-6-[(1R,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-3-hydroxy-2,2-dimethylhept-4-enoate. Its molecular formula is C₃₁H₄₈O₅ and molecular weight is 500.715.

Physical properties about Tisocalcitate are: (1)ACD/LogP: 0.93; (1)H-Bond Donor: 3; (2)H-Bond Acceptor: 5; (3)Rotatable Bond Count: 8; (4)Exact Mass: 500.350175; (5)MonoIsotopic Mass: 500.350175; (6)Topological Polar Surface Area: 87; (7)Heavy Atom Count: 36; (8)Formal Charge: 0; (9)Complexity: 910; (10)Isotope Atom Count: 0; (11)Defined Atom StereoCenter Count: 6; (12)Undefined Atom StereoCenter Count: 1; (13)Defined Bond StereoCenter Count: 3; (14)Undefined Bond StereoCenter Count: 0; (15)Covalently-Bonded Unit Count: 1.

People can use the following data to convert to the molecule structure.
1.Canonical SMILES: CC(C)OC(=O)C(C)(C)C(C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
2.Isomeric SMILES: C[C@H](/C=C/[C@H](C(C)(C)C(=O)OC(C)C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
3.InChI: InChI=1S/C31H48O5/c1-19(2)36-29(35)30(5,6)28(34)15-10-20(3)25-13-14-26-22(9-8-16-31(25,26)7)11-12-23-17-24(32)18-27(33)21(23)4/h10-12,15,19-20,24-28,32-34H,4,8-9,13-14,16-18H2,1-3,5-7H3/b15-10+,22-11+,23-12-/t20-,24-,25,26?,27+,28-,31-/m1/s1
4.InChIKey: AUMBXYDXKLLKEK-BTGDRCISSA-N