[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate

C37H58BrNO12 — CID 59907725

About [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate

[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate (PubChem CID 59907725) has the molecular formula C37H58BrNO12 and a molecular weight of 788.77 g/mol. Its IUPAC name is [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate
• PubChem CID: 59907725
• Molecular Formula: C37H58BrNO12
• Molecular Weight: 788.77 g/mol
• Exact Mass: 787.31
• IUPAC Name: [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(OC(C)=O)C(N(C)C)C2OC(C)=O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC(=O)C(C)Br
• InChI: InChI=1S/C37H58BrNO12/c1-12-30-27(18-46-36(45)23(6)38)15-19(2)13-14-28(42)20(3)16-21(4)33(22(5)29(43)17-31(44)50-30)51-37-35(49-26(9)41)32(39(10)11)34(24(7)47-37)48-25(8)40/h13-15,20-24,27,29-30,32-35,37,43H,12,16-18H2,1-11H3/b14-13+,19-15+/t20-,21+,22+,23?,24?,27-,29-,30-,32?,33+,34?,35?,37?/m1/s1
• InChIKey: RXEPWZOYKYFGKB-GNPADFLISA-N
• XLogP: 4.31
• TPSA: 164.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.77
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate?

The IUPAC name of [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate (CID 59907725) is [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate.

What is the SMILES notation for [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate?

The canonical SMILES for [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate is CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](OC2OC(C)C(OC(C)=O)C(N(C)C)C2OC(C)=O)[C@@H](C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1COC(=O)C(C)Br.

What is the InChIKey of [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate?

The InChIKey is RXEPWZOYKYFGKB-GNPADFLISA-N. The full InChI is InChI=1S/C37H58BrNO12/c1-12-30-27(18-46-36(45)23(6)38)15-19(2)13-14-28(42)20(3)16-21(4)33(22(5)29(43)17-31(44)50-30)51-37-35(49-26(9)41)32(39(10)11)34(24(7)47-37)48-25(8)40/h13-15,20-24,27,29-30,32-35,37,43H,12,16-18H2,1-11H3/b14-13+,19-15+/t20-,21+,22+,23?,24?,27-,29-,30-,32?,33+,34?,35?,37?/m1/s1.

What are the key properties of [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate?

[(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate has a molecular weight of 788.77 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4E,6E,9R,11S,12S,13S,14R)-12-[3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,11,13-tetramethyl-8,16-dioxo-1-oxacyclohexadeca-4,6-dien-3-yl]methyl 2-bromopropanoate is sourced from PubChem (CID 59907725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).