[(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate

C29H22BrCl2N3O8 — CID 10818417

About [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate

[(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate (PubChem CID 10818417) has the molecular formula C29H22BrCl2N3O8 and a molecular weight of 691.32 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate
• PubChem CID: 10818417
• Molecular Formula: C29H22BrCl2N3O8
• Molecular Weight: 691.32 g/mol
• Exact Mass: 689.00
• IUPAC Name: [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate
• SMILES: CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)O[C@@H]1COC(=O)CBr
• InChI: InChI=1S/C29H22BrCl2N3O8/c1-41-26-14(9-42-15(36)8-30)43-29(25(38)24(26)37)35-22-11(5-3-7-13(22)32)17-19-18(27(39)34-28(19)40)16-10-4-2-6-12(31)20(10)33-21(16)23(17)35/h2-7,14,24-26,29,33,37-38H,8-9H2,1H3,(H,34,39,40)/t14-,24-,25-,26-,29-/m1/s1
• InChIKey: HQRSBVWRYYYMCB-UYIWMCEESA-N
• XLogP: 4.19
• TPSA: 152.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.32
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate?

The IUPAC name of [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate (CID 10818417) is [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate.

What is the SMILES notation for [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate?

The canonical SMILES for [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate is CO[C@H]1[C@H](O)[C@@H](O)[C@H](n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)O[C@@H]1COC(=O)CBr.

What is the InChIKey of [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate?

The InChIKey is HQRSBVWRYYYMCB-UYIWMCEESA-N. The full InChI is InChI=1S/C29H22BrCl2N3O8/c1-41-26-14(9-42-15(36)8-30)43-29(25(38)24(26)37)35-22-11(5-3-7-13(22)32)17-19-18(27(39)34-28(19)40)16-10-4-2-6-12(31)20(10)33-21(16)23(17)35/h2-7,14,24-26,29,33,37-38H,8-9H2,1H3,(H,34,39,40)/t14-,24-,25-,26-,29-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate?

[(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate has a molecular weight of 691.32 g/mol, XLogP of 4.19, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6R)-6-(5,21-dichloro-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-3-yl)-4,5-dihydroxy-3-methoxyoxan-2-yl]methyl 2-bromoacetate is sourced from PubChem (CID 10818417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).