[(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate

C52H58Br2O12 — CID 10629887

About [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate

[(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate (PubChem CID 10629887) has the molecular formula C52H58Br2O12 and a molecular weight of 1034.83 g/mol. Its IUPAC name is [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate.

Molecular Properties

• Compound Name: [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate
• PubChem CID: 10629887
• Molecular Formula: C52H58Br2O12
• Molecular Weight: 1034.83 g/mol
• Exact Mass: 1032.23
• IUPAC Name: [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate
• SMILES: CCCC1c2cc3c4c(CBr)c2OCOc2c1cc1c(c2CBr)OCOc2c(cc5c(c2COC(C)=O)OCOc2c(cc(c(c2COC(C)=O)OCO4)[C@H]3CCC)C5CCC)[C@H]1CCC
• InChI: InChI=1S/C52H58Br2O12/c1-7-11-29-33-15-35-30(12-8-2)37-17-39-32(14-10-4)40-18-38-31(13-9-3)36-16-34(29)46-42(20-54)48(36)62-25-64-50(38)44(22-58-28(6)56)52(40)66-26-65-51(39)43(21-57-27(5)55)49(37)63-24-61-47(35)41(19-53)45(33)59-23-60-46/h15-18,29-32H,7-14,19-26H2,1-6H3/t29?,30-,31-,32?/m0/s1
• InChIKey: AZEOLPZFKOAZHR-SGJXLTBMSA-N
• XLogP: 12.56
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.83
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate?

The IUPAC name of [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate (CID 10629887) is [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate.

What is the SMILES notation for [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate?

The canonical SMILES for [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate is CCCC1c2cc3c4c(CBr)c2OCOc2c1cc1c(c2CBr)OCOc2c(cc5c(c2COC(C)=O)OCOc2c(cc(c(c2COC(C)=O)OCO4)[C@H]3CCC)C5CCC)[C@H]1CCC.

What is the InChIKey of [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate?

The InChIKey is AZEOLPZFKOAZHR-SGJXLTBMSA-N. The full InChI is InChI=1S/C52H58Br2O12/c1-7-11-29-33-15-35-30(12-8-2)37-17-39-32(14-10-4)40-18-38-31(13-9-3)36-16-34(29)46-42(20-54)48(36)62-25-64-50(38)44(22-58-28(6)56)52(40)66-26-65-51(39)43(21-57-27(5)55)49(37)63-24-61-47(35)41(19-53)45(33)59-23-60-46/h15-18,29-32H,7-14,19-26H2,1-6H3/t29?,30-,31-,32?/m0/s1.

What are the key properties of [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate?

[(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate has a molecular weight of 1034.83 g/mol, XLogP of 12.56, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(29R,37R)-12-(acetyloxymethyl)-18,39-bis(bromomethyl)-25,29,33,37-tetrapropyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5(36),6,11,13(30),17,19(26),23,27,31,34,38(40)-dodecaen-6-yl]methyl acetate is sourced from PubChem (CID 10629887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).