(15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol

C49H66N2O4 — CID 118328509

IUPAC(15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol
SMILESC/C(=C\C1=C(\O)CCc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCc2cn(C)cn2)C1)C(C)(C)C
InChIInChI=1S/C49H66N2O4/c1-30(46(2,3)4)17-32-18-36-25-40(49(11,12)13)26-37(45(36)55-28-41-27-51(14)29-50-41)20-35-24-39(48(8,9)10)23-34(44(35)54)19-33-22-38(47(5,6)7)21-31(43(33)53)15-16-42(32)52/h17,21-27,29,52-54H,15-16,18-20,28H2,1-14H3/b30-17+,42-32-
InChIKeyZEFJUQAPWSMXMH-SVKSUSBYSA-N
MW747.08 g/mol
LogP11.78
Rot. Bonds4

About (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol

(15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol (PubChem CID 118328509) has the molecular formula C49H66N2O4 and a molecular weight of 747.08 g/mol. Its IUPAC name is (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol.

Molecular Properties

Compound Name(15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol
PubChem CID118328509
Molecular FormulaC49H66N2O4
Molecular Weight747.08 g/mol
Exact Mass746.50
IUPAC Name(15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol
SMILESC/C(=C\C1=C(\O)CCc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCc2cn(C)cn2)C1)C(C)(C)C
InChIInChI=1S/C49H66N2O4/c1-30(46(2,3)4)17-32-18-36-25-40(49(11,12)13)26-37(45(36)55-28-41-27-51(14)29-50-41)20-35-24-39(48(8,9)10)23-34(44(35)54)19-33-22-38(47(5,6)7)21-31(43(33)53)15-16-42(32)52/h17,21-27,29,52-54H,15-16,18-20,28H2,1-14H3/b30-17+,42-32-
InChIKeyZEFJUQAPWSMXMH-SVKSUSBYSA-N
XLogP11.78
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.08
LogP ≤ 511.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol?
The IUPAC name of (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol (CID 118328509) is (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol.
What is the SMILES notation for (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol?
The canonical SMILES for (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol is C/C(=C\C1=C(\O)CCc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2O)Cc2cc(C(C)(C)C)cc(c2OCc2cn(C)cn2)C1)C(C)(C)C.
What is the InChIKey of (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol?
The InChIKey is ZEFJUQAPWSMXMH-SVKSUSBYSA-N. The full InChI is InChI=1S/C49H66N2O4/c1-30(46(2,3)4)17-32-18-36-25-40(49(11,12)13)26-37(45(36)55-28-41-27-51(14)29-50-41)20-35-24-39(48(8,9)10)23-34(44(35)54)19-33-22-38(47(5,6)7)21-31(43(33)53)15-16-42(32)52/h17,21-27,29,52-54H,15-16,18-20,28H2,1-14H3/b30-17+,42-32-.
What are the key properties of (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol?
(15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol has a molecular weight of 747.08 g/mol, XLogP of 11.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15E)-5,11,21-tritert-butyl-24-[(1-methylimidazol-4-yl)methoxy]-15-[(E)-2,3,3-trimethylbut-1-enyl]tetracyclo[17.3.1.13,7.19,13]pentacosa-1(22),3(25),4,6,9(24),10,12,15,19(23),20-decaene-16,23,25-triol is sourced from PubChem (CID 118328509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).