(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione

C26H37NO6S — CID 91484303

About (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione (PubChem CID 91484303) has the molecular formula C26H37NO6S and a molecular weight of 491.65 g/mol. Its IUPAC name is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione.

Molecular Properties

• Compound Name: (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione
• PubChem CID: 91484303
• Molecular Formula: C26H37NO6S
• Molecular Weight: 491.65 g/mol
• Exact Mass: 491.23
• IUPAC Name: (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione
• SMILES: CC(=Cc1csc(C)n1)[C@@H]1CC(=O)C=CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
• InChI: InChI=1S/C26H37NO6S/c1-15-9-7-8-10-20(28)12-21(16(2)11-19-14-34-18(4)27-19)33-23(30)13-22(29)26(5,6)25(32)17(3)24(15)31/h8,10-11,14-15,17,21-22,24,29,31H,7,9,12-13H2,1-6H3/t15-,17+,21-,22-,24-/m0/s1
• InChIKey: IZXGETSENSQJCJ-JKPLDMGGSA-N
• XLogP: 4.06
• TPSA: 113.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione?

The IUPAC name of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione (CID 91484303) is (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione.

What is the SMILES notation for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione?

The canonical SMILES for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione is CC(=Cc1csc(C)n1)[C@@H]1CC(=O)C=CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1.

What is the InChIKey of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione?

The InChIKey is IZXGETSENSQJCJ-JKPLDMGGSA-N. The full InChI is InChI=1S/C26H37NO6S/c1-15-9-7-8-10-20(28)12-21(16(2)11-19-14-34-18(4)27-19)33-23(30)13-22(29)26(5,6)25(32)17(3)24(15)31/h8,10-11,14-15,17,21-22,24,29,31H,7,9,12-13H2,1-6H3/t15-,17+,21-,22-,24-/m0/s1.

What are the key properties of (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione?

(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione has a molecular weight of 491.65 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-12-ene-2,6,14-trione is sourced from PubChem (CID 91484303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).