(4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(nonadec-13-enoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

C40H57Br4N3O8 — CID 162856429

About (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(nonadec-13-enoylamino)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-(nonadec-13-enoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide (PubChem CID 162856429) has the molecular formula C40H57Br4N3O8 and a molecular weight of 1027.52 g/mol. Its IUPAC name is (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(nonadec-13-enoylamino)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-(nonadec-13-enoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• PubChem CID: 162856429
• Molecular Formula: C40H57Br4N3O8
• Molecular Weight: 1027.52 g/mol
• Exact Mass: 1023.09
• IUPAC Name: (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(nonadec-13-enoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• SMILES: CCCCCC=CCCCCCCCCCCCC(=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/C40H57Br4N3O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34(49)46-26-33(48)28-23-29(41)37(30(42)24-28)53-22-19-21-45-39(51)35-38(50)40(55-47-35)25-31(43)36(52-2)32(44)27-54-40/h7-8,23-24,27,33,38,48,50H,3-6,9-22,25-26H2,1-2H3,(H,45,51)(H,46,49)/t33-,38-,40-/m0/s1
• InChIKey: AQQNXWXAXVFRTP-KGAQBIKMSA-N
• XLogP: 10.03
• TPSA: 147.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.52
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(nonadec-13-enoylamino)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-(nonadec-13-enoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide (CID 162856429) is (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(nonadec-13-enoylamino)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-(nonadec-13-enoylamino)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-(nonadec-13-enoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide is CCCCCC=CCCCCCCCCCCCC(=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-(nonadec-13-enoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide?

The InChIKey is AQQNXWXAXVFRTP-KGAQBIKMSA-N. The full InChI is InChI=1S/C40H57Br4N3O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-34(49)46-26-33(48)28-23-29(41)37(30(42)24-28)53-22-19-21-45-39(51)35-38(50)40(55-47-35)25-31(43)36(52-2)32(44)27-54-40/h7-8,23-24,27,33,38,48,50H,3-6,9-22,25-26H2,1-2H3,(H,45,51)(H,46,49)/t33-,38-,40-/m0/s1.

What are the key properties of (4S,5S)-7,9-dibromo-N-[3-[2,6-dibromo-4-[(1R)-1-hydroxy-2-(nonadec-13-enoylamino)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-(nonadec-13-enoylamino)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 1027.52 g/mol, XLogP of 10.03, 26 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-(nonadec-13-enoylamino)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 162856429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).