(4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

C35H49Br4N3O8 — CID 162925626

About (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

(4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide (PubChem CID 162925626) has the molecular formula C35H49Br4N3O8 and a molecular weight of 959.41 g/mol. Its IUPAC name is (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• PubChem CID: 162925626
• Molecular Formula: C35H49Br4N3O8
• Molecular Weight: 959.41 g/mol
• Exact Mass: 955.03
• IUPAC Name: (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• SMILES: CCCCCCCCCCCCCC(=O)NC[C@H](O)c1cc(Br)c(OCCCNC(=O)C2=NO[C@@]3(CC(Br)=C(OC)C(Br)=CO3)[C@H]2O)c(Br)c1
• InChI: InChI=1S/C35H49Br4N3O8/c1-3-4-5-6-7-8-9-10-11-12-13-15-29(44)41-21-28(43)23-18-24(36)32(25(37)19-23)48-17-14-16-40-34(46)30-33(45)35(50-42-30)20-26(38)31(47-2)27(39)22-49-35/h18-19,22,28,33,43,45H,3-17,20-21H2,1-2H3,(H,40,46)(H,41,44)/t28-,33-,35-/m0/s1
• InChIKey: LXDNIHBIOYFCLM-KEMSXFRGSA-N
• XLogP: 8.30
• TPSA: 147.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.41
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

The IUPAC name of (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide (CID 162925626) is (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide.

What is the SMILES notation for (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

The canonical SMILES for (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide is CCCCCCCCCCCCCC(=O)NC[C@H](O)c1cc(Br)c(OCCCNC(=O)C2=NO[C@@]3(CC(Br)=C(OC)C(Br)=CO3)[C@H]2O)c(Br)c1.

What is the InChIKey of (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

The InChIKey is LXDNIHBIOYFCLM-KEMSXFRGSA-N. The full InChI is InChI=1S/C35H49Br4N3O8/c1-3-4-5-6-7-8-9-10-11-12-13-15-29(44)41-21-28(43)23-18-24(36)32(25(37)19-23)48-17-14-16-40-34(46)30-33(45)35(50-42-30)20-26(38)31(47-2)27(39)22-49-35/h18-19,22,28,33,43,45H,3-17,20-21H2,1-2H3,(H,40,46)(H,41,44)/t28-,33-,35-/m0/s1.

What are the key properties of (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

(4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide has a molecular weight of 959.41 g/mol, XLogP of 8.30, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(tetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide is sourced from PubChem (CID 162925626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).