(6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C55H59NO3S3 — CID 71812272

About (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 71812272) has the molecular formula C55H59NO3S3 and a molecular weight of 878.28 g/mol. Its IUPAC name is (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
• PubChem CID: 71812272
• Molecular Formula: C55H59NO3S3
• Molecular Weight: 878.28 g/mol
• Exact Mass: 877.37
• IUPAC Name: (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
• SMILES: CC(C)c1ccc(Sc2cc3c(Sc4ccc(C(C)C)cc4)c(/C=C/[C@H]4CC(O)CC(=O)O4)c(C4CC4)nc3c(-c3ccc(C(C)C)cc3)c2Sc2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C55H59NO3S3/c1-32(2)36-9-11-40(12-10-36)51-53-48(31-49(60-44-22-15-37(16-23-44)33(3)4)55(51)62-46-26-19-39(20-27-46)35(7)8)54(61-45-24-17-38(18-25-45)34(5)6)47(52(56-53)41-13-14-41)28-21-43-29-42(57)30-50(58)59-43/h9-12,15-28,31-35,41-43,57H,13-14,29-30H2,1-8H3/b28-21+/t42?,43-/m0/s1
• InChIKey: MIXFSKAEUSIIEV-UYBOOPRUSA-N
• XLogP: 15.81
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.28
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The IUPAC name of (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 71812272) is (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

What is the SMILES notation for (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The canonical SMILES for (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1ccc(Sc2cc3c(Sc4ccc(C(C)C)cc4)c(/C=C/[C@H]4CC(O)CC(=O)O4)c(C4CC4)nc3c(-c3ccc(C(C)C)cc3)c2Sc2ccc(C(C)C)cc2)cc1.

What is the InChIKey of (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The InChIKey is MIXFSKAEUSIIEV-UYBOOPRUSA-N. The full InChI is InChI=1S/C55H59NO3S3/c1-32(2)36-9-11-40(12-10-36)51-53-48(31-49(60-44-22-15-37(16-23-44)33(3)4)55(51)62-46-26-19-39(20-27-46)35(7)8)54(61-45-24-17-38(18-25-45)34(5)6)47(52(56-53)41-13-14-41)28-21-43-29-42(57)30-50(58)59-43/h9-12,15-28,31-35,41-43,57H,13-14,29-30H2,1-8H3/b28-21+/t42?,43-/m0/s1.

What are the key properties of (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

(6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 878.28 g/mol, XLogP of 15.81, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(E)-2-[2-cyclopropyl-8-(4-propan-2-ylphenyl)-4,6,7-tris[(4-propan-2-ylphenyl)sulfanyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 71812272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).