2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane

C109H186Br3N3O24 — CID 159276687

About 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane

2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane (PubChem CID 159276687) has the molecular formula C109H186Br3N3O24 and a molecular weight of 2162.40 g/mol. Its IUPAC name is 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane.

Molecular Properties

• Compound Name: 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane
• PubChem CID: 159276687
• Molecular Formula: C109H186Br3N3O24
• Molecular Weight: 2162.40 g/mol
• Exact Mass: 2158.10
• IUPAC Name: 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane
• SMILES: C.CC(Br)C(=O)Br.CC[C@H]1OC(=O)C[C@@H](C)[C@H](C)[C@@H](OC2OC(C)C(C)C(N(C)C)C2OC)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO.CC[C@H]1OC(=O)C[C@@H](C)[C@H](C)[C@@H](OC2OC(C)C(C)C(N(C)C)C2OC)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC(=O)C(C)Br.CC[C@H]1OC(=O)C[C@@H](C)[C@H](C)[C@@H](OC2OC(C)C(C)C(N(C)C)C2OC)[C@@H](C)C[C@@H](C)C(=O)C/C=C(\C)C2C(C)C(=O)OC[C@@H]21
• InChI: InChI=1S/C36H60BrNO8.C36H61NO8.C33H57NO7.C3H4Br2O.CH4/c1-13-30-28(19-43-35(41)26(8)37)16-20(2)14-15-29(39)22(4)17-23(5)33(24(6)21(3)18-31(40)45-30)46-36-34(42-12)32(38(10)11)25(7)27(9)44-36;1-13-29-27-18-42-35(40)25(8)31(27)19(2)14-15-28(38)21(4)16-22(5)33(23(6)20(3)17-30(39)44-29)45-36-34(41-12)32(37(10)11)24(7)26(9)43-36;1-12-28-26(18-35)15-19(2)13-14-27(36)21(4)16-22(5)31(23(6)20(3)17-29(37)40-28)41-33-32(38-11)30(34(9)10)24(7)25(8)39-33;1-2(4)3(5)6;/h14-16,21-28,30,32-34,36H,13,17-19H2,1-12H3;14,20-27,29,31-34,36H,13,15-18H2,1-12H3;13-15,20-26,28,30-33,35H,12,16-18H2,1-11H3;2H,1H3;1H4/b15-14+,20-16+;19-14+;14-13+,19-15+;;/t21-,22-,23+,24+,25?,26?,27?,28-,30-,32?,33+,34?,36?;20-,21-,22+,23+,24?,25?,26?,27-,29-,31?,32?,33+,34?,36?;20-,21-,22+,23+,24?,25?,26-,28-,30?,31+,32?,33?;;/m111../s1
• InChIKey: KYJXWZYJFDSWAS-BUKQDKRSSA-N
• XLogP: 19.43
• TPSA: 312.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2162.40
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane?

The IUPAC name of 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane (CID 159276687) is 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane.

What is the SMILES notation for 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane?

The canonical SMILES for 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane is C.CC(Br)C(=O)Br.CC[C@H]1OC(=O)C[C@@H](C)[C@H](C)[C@@H](OC2OC(C)C(C)C(N(C)C)C2OC)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO.CC[C@H]1OC(=O)C[C@@H](C)[C@H](C)[C@@H](OC2OC(C)C(C)C(N(C)C)C2OC)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC(=O)C(C)Br.CC[C@H]1OC(=O)C[C@@H](C)[C@H](C)[C@@H](OC2OC(C)C(C)C(N(C)C)C2OC)[C@@H](C)C[C@@H](C)C(=O)C/C=C(\C)C2C(C)C(=O)OC[C@@H]21.

What is the InChIKey of 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane?

The InChIKey is KYJXWZYJFDSWAS-BUKQDKRSSA-N. The full InChI is InChI=1S/C36H60BrNO8.C36H61NO8.C33H57NO7.C3H4Br2O.CH4/c1-13-30-28(19-43-35(41)26(8)37)16-20(2)14-15-29(39)22(4)17-23(5)33(24(6)21(3)18-31(40)45-30)46-36-34(42-12)32(38(10)11)25(7)27(9)44-36;1-13-29-27-18-42-35(40)25(8)31(27)19(2)14-15-28(38)21(4)16-22(5)33(23(6)20(3)17-30(39)44-29)45-36-34(41-12)32(37(10)11)24(7)26(9)43-36;1-12-28-26(18-35)15-19(2)13-14-27(36)21(4)16-22(5)31(23(6)20(3)17-29(37)40-28)41-33-32(38-11)30(34(9)10)24(7)25(8)39-33;1-2(4)3(5)6;/h14-16,21-28,30,32-34,36H,13,17-19H2,1-12H3;14,20-27,29,31-34,36H,13,15-18H2,1-12H3;13-15,20-26,28,30-33,35H,12,16-18H2,1-11H3;2H,1H3;1H4/b15-14+,20-16+;19-14+;14-13+,19-15+;;/t21-,22-,23+,24+,25?,26?,27?,28-,30-,32?,33+,34?,36?;20-,21-,22+,23+,24?,25?,26?,27-,29-,31?,32?,33+,34?,36?;20-,21-,22+,23+,24?,25?,26-,28-,30?,31+,32?,33?;;/m111../s1.

What are the key properties of 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane?

2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane has a molecular weight of 2162.40 g/mol, XLogP of 19.43, 20 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopropanoyl bromide;(1R,2R,6R,7S,8S,9S,11R,14E)-8-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-6,7,9,11,15,17-hexamethyl-3,19-dioxabicyclo[14.4.0]icos-14-ene-4,12,18-trione;(4R,5S,6S,7S,9R,11E,13E,15R,16R)-6-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-16-ethyl-15-(hydroxymethyl)-4,5,7,9,13-pentamethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[4-(dimethylamino)-3-methoxy-5,6-dimethyloxan-2-yl]oxy-2-ethyl-5,9,11,13,14-pentamethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate;methane is sourced from PubChem (CID 159276687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).