1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate

C51H76N6O11 — CID 139191184

IUPAC1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate
SMILESCn1ccnc1COc1c2cc(C(C)(C)C)cc1COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COC2.O.O.O.O.O
InChIInChI=1S/C51H66N6O6.5H2O/c1-49(2,3)40-19-34-25-58-27-36-21-41(50(4,5)6)23-38(47(36)62-32-44-53-14-17-56(44)11)29-60-30-39-24-42(51(7,8)9)22-37(48(39)63-33-45-54-15-18-57(45)12)28-59-26-35(20-40)46(34)61-31-43-52-13-16-55(43)10;;;;;/h13-24H,25-33H2,1-12H3;5*1H2
InChIKeyVKRBMROBGCQOGV-UHFFFAOYSA-N
MW949.20 g/mol
LogP5.86
Rot. Bonds9

About 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate

1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate (PubChem CID 139191184) has the molecular formula C51H76N6O11 and a molecular weight of 949.20 g/mol. Its IUPAC name is 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate.

Molecular Properties

Compound Name1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate
PubChem CID139191184
Molecular FormulaC51H76N6O11
Molecular Weight949.20 g/mol
Exact Mass948.56
IUPAC Name1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate
SMILESCn1ccnc1COc1c2cc(C(C)(C)C)cc1COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COC2.O.O.O.O.O
InChIInChI=1S/C51H66N6O6.5H2O/c1-49(2,3)40-19-34-25-58-27-36-21-41(50(4,5)6)23-38(47(36)62-32-44-53-14-17-56(44)11)29-60-30-39-24-42(51(7,8)9)22-37(48(39)63-33-45-54-15-18-57(45)12)28-59-26-35(20-40)46(34)61-31-43-52-13-16-55(43)10;;;;;/h13-24H,25-33H2,1-12H3;5*1H2
InChIKeyVKRBMROBGCQOGV-UHFFFAOYSA-N
XLogP5.86
TPSA266.34 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.20
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate?
The IUPAC name of 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate (CID 139191184) is 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate.
What is the SMILES notation for 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate?
The canonical SMILES for 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate is Cn1ccnc1COc1c2cc(C(C)(C)C)cc1COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COCc1cc(C(C)(C)C)cc(c1OCc1nccn1C)COC2.O.O.O.O.O.
What is the InChIKey of 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate?
The InChIKey is VKRBMROBGCQOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N6O6.5H2O/c1-49(2,3)40-19-34-25-58-27-36-21-41(50(4,5)6)23-38(47(36)62-32-44-53-14-17-56(44)11)29-60-30-39-24-42(51(7,8)9)22-37(48(39)63-33-45-54-15-18-57(45)12)28-59-26-35(20-40)46(34)61-31-43-52-13-16-55(43)10;;;;;/h13-24H,25-33H2,1-12H3;5*1H2.
What are the key properties of 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate?
1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate has a molecular weight of 949.20 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[[7,15,23-tritert-butyl-26,27-bis[(1-methylimidazol-2-yl)methoxy]-3,11,19-trioxatetracyclo[19.3.1.15,9.113,17]heptacosa-1(24),5,7,9(27),13(26),14,16,21(25),22-nonaen-25-yl]oxymethyl]imidazole;pentahydrate is sourced from PubChem (CID 139191184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).