(5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

C38H55Br4N3O6 — CID 162903576

About (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

(5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (PubChem CID 162903576) has the molecular formula C38H55Br4N3O6 and a molecular weight of 969.49 g/mol. Its IUPAC name is (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

Molecular Properties

• Compound Name: (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• PubChem CID: 162903576
• Molecular Formula: C38H55Br4N3O6
• Molecular Weight: 969.49 g/mol
• Exact Mass: 965.08
• IUPAC Name: (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• SMILES: CCCCCC[C@H](C)CCCCCCCCC(=O)NCCc1cc(Br)c(OCCCNC(=O)C2=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C2)c(Br)c1
• InChI: InChI=1S/C38H55Br4N3O6/c1-4-5-6-11-15-26(2)16-12-9-7-8-10-13-17-32(46)43-20-18-27-22-28(39)34(29(40)23-27)50-21-14-19-44-37(48)31-25-38(51-45-31)24-30(41)35(49-3)33(42)36(38)47/h22-24,26,36,47H,4-21,25H2,1-3H3,(H,43,46)(H,44,48)/t26-,36-,38+/m0/s1
• InChIKey: OZRCQUDHJHHCTQ-ZRQKBTCJSA-N
• XLogP: 9.90
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.49
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The IUPAC name of (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide (CID 162903576) is (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide.

What is the SMILES notation for (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The canonical SMILES for (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is CCCCCC[C@H](C)CCCCCCCCC(=O)NCCc1cc(Br)c(OCCCNC(=O)C2=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@@H]3O)C2)c(Br)c1.

What is the InChIKey of (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

The InChIKey is OZRCQUDHJHHCTQ-ZRQKBTCJSA-N. The full InChI is InChI=1S/C38H55Br4N3O6/c1-4-5-6-11-15-26(2)16-12-9-7-8-10-13-17-32(46)43-20-18-27-22-28(39)34(29(40)23-27)50-21-14-19-44-37(48)31-25-38(51-45-31)24-30(41)35(49-3)33(42)36(38)47/h22-24,26,36,47H,4-21,25H2,1-3H3,(H,43,46)(H,44,48)/t26-,36-,38+/m0/s1.

What are the key properties of (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide?

(5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide has a molecular weight of 969.49 g/mol, XLogP of 9.90, 24 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R)-7,9-dibromo-N-[3-[2,6-dibromo-4-[2-[[(10S)-10-methylhexadecanoyl]amino]ethyl]phenoxy]propyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 162903576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).