7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione

C28H43NO5S — CID 22978685

About 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione

7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 22978685) has the molecular formula C28H43NO5S and a molecular weight of 505.72 g/mol. Its IUPAC name is 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 22978685
• Molecular Formula: C28H43NO5S
• Molecular Weight: 505.72 g/mol
• Exact Mass: 505.29
• IUPAC Name: 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C/C(=C\c1csc(C)n1)C1CC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC2(C)OC2C1
• InChI: InChI=1S/C28H43NO5S/c1-16-9-8-10-28(7)24(34-28)13-20(17(2)11-21-15-35-19(4)29-21)12-22(30)14-23(31)27(5,6)26(33)18(3)25(16)32/h11,15-16,18,20,23-25,31-32H,8-10,12-14H2,1-7H3/b17-11+
• InChIKey: QWUIALHSOSDGNS-GZTJUZNOSA-N
• XLogP: 5.14
• TPSA: 100.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.72
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione (CID 22978685) is 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione is C/C(=C\c1csc(C)n1)C1CC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCCC2(C)OC2C1.

What is the InChIKey of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is QWUIALHSOSDGNS-GZTJUZNOSA-N. The full InChI is InChI=1S/C28H43NO5S/c1-16-9-8-10-28(7)24(34-28)13-20(17(2)11-21-15-35-19(4)29-21)12-22(30)14-23(31)27(5,6)26(33)18(3)25(16)32/h11,15-16,18,20,23-25,31-32H,8-10,12-14H2,1-7H3/b17-11+.

What are the key properties of 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione?

7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 505.72 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 22978685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).