(16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione

C30H47NO4S — CID 142225308

About (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione

(16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione (PubChem CID 142225308) has the molecular formula C30H47NO4S and a molecular weight of 517.78 g/mol. Its IUPAC name is (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione.

Molecular Properties

• Compound Name: (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione
• PubChem CID: 142225308
• Molecular Formula: C30H47NO4S
• Molecular Weight: 517.78 g/mol
• Exact Mass: 517.32
• IUPAC Name: (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione
• SMILES: C/C(=C\c1csc(C)n1)C1CC2C[C@@](C)(CCCC(C)C(O)C(C)C(=O)C(C)(C)CCC(=O)O1)C2C
• InChI: InChI=1S/C30H47NO4S/c1-18-10-9-12-30(8)16-23(21(30)4)15-25(19(2)14-24-17-36-22(5)31-24)35-26(32)11-13-29(6,7)28(34)20(3)27(18)33/h14,17-18,20-21,23,25,27,33H,9-13,15-16H2,1-8H3/b19-14+/t18?,20?,21?,23?,25?,27?,30-/m1/s1
• InChIKey: JXUNYIWTFQLYQK-ZUXSZWBJSA-N
• XLogP: 7.01
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.78
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione?

The IUPAC name of (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione (CID 142225308) is (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione.

What is the SMILES notation for (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione?

The canonical SMILES for (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione is C/C(=C\c1csc(C)n1)C1CC2C[C@@](C)(CCCC(C)C(O)C(C)C(=O)C(C)(C)CCC(=O)O1)C2C.

What is the InChIKey of (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione?

The InChIKey is JXUNYIWTFQLYQK-ZUXSZWBJSA-N. The full InChI is InChI=1S/C30H47NO4S/c1-18-10-9-12-30(8)16-23(21(30)4)15-25(19(2)14-24-17-36-22(5)31-24)35-26(32)11-13-29(6,7)28(34)20(3)27(18)33/h14,17-18,20-21,23,25,27,33H,9-13,15-16H2,1-8H3/b19-14+/t18?,20?,21?,23?,25?,27?,30-/m1/s1.

What are the key properties of (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione?

(16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione has a molecular weight of 517.78 g/mol, XLogP of 7.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-11-hydroxy-8,8,10,12,16,17-hexamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.1]octadecane-5,9-dione is sourced from PubChem (CID 142225308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).