(3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione

C36H44BrCl2N3O8 — CID 70549084

About (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione

(3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione (PubChem CID 70549084) has the molecular formula C36H44BrCl2N3O8 and a molecular weight of 797.57 g/mol. Its IUPAC name is (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione.

Molecular Properties

• Compound Name: (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione
• PubChem CID: 70549084
• Molecular Formula: C36H44BrCl2N3O8
• Molecular Weight: 797.57 g/mol
• Exact Mass: 795.17
• IUPAC Name: (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione
• SMILES: CCN(Cc1cc(C(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1
• InChI: InChI=1S/C36H44BrCl2N3O8/c1-2-42(22-10-4-3-5-11-22)18-21-15-20(16-23(37)28(21)40)30(44)32(46)34(48)36(50)35(49)33(47)31(45)27(43)17-19-9-6-7-14-26(19)41-29-24(38)12-8-13-25(29)39/h6-9,12-16,22,31-36,41,45-50H,2-5,10-11,17-18,40H2,1H3/t31?,32?,33-,34-,35-,36-/m1/s1
• InChIKey: OMOBMUAIGSGDCA-MRFXAFHJSA-N
• XLogP: 4.40
• TPSA: 196.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.57
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione?

The IUPAC name of (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione (CID 70549084) is (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione.

What is the SMILES notation for (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione?

The canonical SMILES for (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione is CCN(Cc1cc(C(=O)C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(O)C(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc(Br)c1N)C1CCCCC1.

What is the InChIKey of (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione?

The InChIKey is OMOBMUAIGSGDCA-MRFXAFHJSA-N. The full InChI is InChI=1S/C36H44BrCl2N3O8/c1-2-42(22-10-4-3-5-11-22)18-21-15-20(16-23(37)28(21)40)30(44)32(46)34(48)36(50)35(49)33(47)31(45)27(43)17-19-9-6-7-14-26(19)41-29-24(38)12-8-13-25(29)39/h6-9,12-16,22,31-36,41,45-50H,2-5,10-11,17-18,40H2,1H3/t31?,32?,33-,34-,35-,36-/m1/s1.

What are the key properties of (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione?

(3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione has a molecular weight of 797.57 g/mol, XLogP of 4.40, 16 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,5S,6S)-1-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]phenyl]-9-[2-(2,6-dichloroanilino)phenyl]-2,3,4,5,6,7-hexahydroxynonane-1,8-dione is sourced from PubChem (CID 70549084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).