7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

C27H43NO7S — CID 123501142

About 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol

7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (PubChem CID 123501142) has the molecular formula C27H43NO7S and a molecular weight of 525.71 g/mol. Its IUPAC name is 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.

Molecular Properties

• Compound Name: 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
• PubChem CID: 123501142
• Molecular Formula: C27H43NO7S
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.28
• IUPAC Name: 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol
• SMILES: CC(O)CCC1=CC=C(COC(C)(C)CC(C)(C)CCSC2OC3(O)C(CO)C(O)C(O)C23)C=C=N1
• InChI: InChI=1S/C27H43NO7S/c1-17(30)6-8-19-9-7-18(10-12-28-19)15-34-26(4,5)16-25(2,3)11-13-36-24-21-23(32)22(31)20(14-29)27(21,33)35-24/h7,9-10,17,20-24,29-33H,6,8,11,13-16H2,1-5H3
• InChIKey: AYFFPZPMTZGRIR-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 131.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?

The IUPAC name of 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol (CID 123501142) is 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol.

What is the SMILES notation for 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?

The canonical SMILES for 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is CC(O)CCC1=CC=C(COC(C)(C)CC(C)(C)CCSC2OC3(O)C(CO)C(O)C(O)C23)C=C=N1.

What is the InChIKey of 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?

The InChIKey is AYFFPZPMTZGRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO7S/c1-17(30)6-8-19-9-7-18(10-12-28-19)15-34-26(4,5)16-25(2,3)11-13-36-24-21-23(32)22(31)20(14-29)27(21,33)35-24/h7,9-10,17,20-24,29-33H,6,8,11,13-16H2,1-5H3.

What are the key properties of 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol?

7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol has a molecular weight of 525.71 g/mol, XLogP of 2.54, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[[7-(3-hydroxybutyl)-1-azacyclohepta-1,2,4,6-tetraen-4-yl]methoxy]-3,3,5-trimethylhexyl]sulfanyl-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptane-2,3,5-triol is sourced from PubChem (CID 123501142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).