tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane

C81H104N4O12 — CID 90912655

IUPACtert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane
SMILESC=CC(=O)NCNc1ccc2cc3ccc(NC(=O)COc4c5cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c4OCC(=O)OC(C)(C)C)Cc4cc(C(C)(C)C)cc(c4OCC(=O)OC(C)(C)C)Cc4cc(C)cc(c4OCC(=O)OC(C)(C)C)C5)cc3nc2c1.CCC
InChIInChI=1S/C78H96N4O12.C3H8/c1-21-64(83)80-45-79-60-24-22-47-28-48-23-25-61(40-63(48)82-62(47)39-60)81-65(84)41-88-70-51-29-49-26-46(2)27-50(69(49)89-42-66(85)92-76(12,13)14)30-52-34-58(74(6,7)8)37-55(71(52)90-43-67(86)93-77(15,16)17)32-56-38-59(75(9,10)11)36-54(31-53(70)35-57(33-51)73(3,4)5)72(56)91-44-68(87)94-78(18,19)20;1-3-2/h21-28,33-40,79H,1,29-32,41-45H2,2-20H3,(H,80,83)(H,81,84);3H2,1-2H3
InChIKeyFPZTYBWLZHUTGT-UHFFFAOYSA-N
MW1325.74 g/mol
LogP16.53
Rot. Bonds17

About tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane

tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane (PubChem CID 90912655) has the molecular formula C81H104N4O12 and a molecular weight of 1325.74 g/mol. Its IUPAC name is tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane.

Molecular Properties

Compound Nametert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane
PubChem CID90912655
Molecular FormulaC81H104N4O12
Molecular Weight1325.74 g/mol
Exact Mass1324.77
IUPAC Nametert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane
SMILESC=CC(=O)NCNc1ccc2cc3ccc(NC(=O)COc4c5cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c4OCC(=O)OC(C)(C)C)Cc4cc(C(C)(C)C)cc(c4OCC(=O)OC(C)(C)C)Cc4cc(C)cc(c4OCC(=O)OC(C)(C)C)C5)cc3nc2c1.CCC
InChIInChI=1S/C78H96N4O12.C3H8/c1-21-64(83)80-45-79-60-24-22-47-28-48-23-25-61(40-63(48)82-62(47)39-60)81-65(84)41-88-70-51-29-49-26-46(2)27-50(69(49)89-42-66(85)92-76(12,13)14)30-52-34-58(74(6,7)8)37-55(71(52)90-43-67(86)93-77(15,16)17)32-56-38-59(75(9,10)11)36-54(31-53(70)35-57(33-51)73(3,4)5)72(56)91-44-68(87)94-78(18,19)20;1-3-2/h21-28,33-40,79H,1,29-32,41-45H2,2-20H3,(H,80,83)(H,81,84);3H2,1-2H3
InChIKeyFPZTYBWLZHUTGT-UHFFFAOYSA-N
XLogP16.53
TPSA198.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.74
LogP ≤ 516.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane?
The IUPAC name of tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane (CID 90912655) is tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane.
What is the SMILES notation for tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane?
The canonical SMILES for tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane is C=CC(=O)NCNc1ccc2cc3ccc(NC(=O)COc4c5cc(C(C)(C)C)cc4Cc4cc(C(C)(C)C)cc(c4OCC(=O)OC(C)(C)C)Cc4cc(C(C)(C)C)cc(c4OCC(=O)OC(C)(C)C)Cc4cc(C)cc(c4OCC(=O)OC(C)(C)C)C5)cc3nc2c1.CCC.
What is the InChIKey of tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane?
The InChIKey is FPZTYBWLZHUTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H96N4O12.C3H8/c1-21-64(83)80-45-79-60-24-22-47-28-48-23-25-61(40-63(48)82-62(47)39-60)81-65(84)41-88-70-51-29-49-26-46(2)27-50(69(49)89-42-66(85)92-76(12,13)14)30-52-34-58(74(6,7)8)37-55(71(52)90-43-67(86)93-77(15,16)17)32-56-38-59(75(9,10)11)36-54(31-53(70)35-57(33-51)73(3,4)5)72(56)91-44-68(87)94-78(18,19)20;1-3-2/h21-28,33-40,79H,1,29-32,41-45H2,2-20H3,(H,80,83)(H,81,84);3H2,1-2H3.
What are the key properties of tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane?
tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane has a molecular weight of 1325.74 g/mol, XLogP of 16.53, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5,11,23-tritert-butyl-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-27-[2-oxo-2-[[6-[(prop-2-enoylamino)methylamino]acridin-3-yl]amino]ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetate;propane is sourced from PubChem (CID 90912655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).