tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane

C81H111N3O11 — CID 159117329

IUPACtert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane
SMILESC.C.CCC.CCNc1ccc2cc3ccc(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
InChIInChI=1S/C76H95N3O11.C3H8.2CH4/c1-21-77-59-24-22-46-28-47-23-25-60(40-62(47)79-61(46)39-59)78-63(80)41-84-68-50-29-48-26-45(2)27-49(67(48)85-42-64(81)88-74(12,13)14)30-51-34-57(72(6,7)8)37-54(69(51)86-43-65(82)89-75(15,16)17)32-55-38-58(73(9,10)11)36-53(31-52(68)35-56(33-50)71(3,4)5)70(55)87-44-66(83)90-76(18,19)20;1-3-2;;/h22-28,33-40,77H,21,29-32,41-44H2,1-20H3,(H,78,80);3H2,1-2H3;2*1H4
InChIKeyKFGFBQHXDFMVMR-UHFFFAOYSA-N
MW1302.79 g/mol
LogP18.56
Rot. Bonds15

About tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane

tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane (PubChem CID 159117329) has the molecular formula C81H111N3O11 and a molecular weight of 1302.79 g/mol. Its IUPAC name is tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane.

Molecular Properties

Compound Nametert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane
PubChem CID159117329
Molecular FormulaC81H111N3O11
Molecular Weight1302.79 g/mol
Exact Mass1301.82
IUPAC Nametert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane
SMILESC.C.CCC.CCNc1ccc2cc3ccc(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
InChIInChI=1S/C76H95N3O11.C3H8.2CH4/c1-21-77-59-24-22-46-28-47-23-25-60(40-62(47)79-61(46)39-59)78-63(80)41-84-68-50-29-48-26-45(2)27-49(67(48)85-42-64(81)88-74(12,13)14)30-51-34-57(72(6,7)8)37-54(69(51)86-43-65(82)89-75(15,16)17)32-55-38-58(73(9,10)11)36-53(31-52(68)35-56(33-50)71(3,4)5)70(55)87-44-66(83)90-76(18,19)20;1-3-2;;/h22-28,33-40,77H,21,29-32,41-44H2,1-20H3,(H,78,80);3H2,1-2H3;2*1H4
InChIKeyKFGFBQHXDFMVMR-UHFFFAOYSA-N
XLogP18.56
TPSA169.84 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001302.79
LogP ≤ 518.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane?
The IUPAC name of tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane (CID 159117329) is tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane.
What is the SMILES notation for tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane?
The canonical SMILES for tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane is C.C.CCC.CCNc1ccc2cc3ccc(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.
What is the InChIKey of tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane?
The InChIKey is KFGFBQHXDFMVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H95N3O11.C3H8.2CH4/c1-21-77-59-24-22-46-28-47-23-25-60(40-62(47)79-61(46)39-59)78-63(80)41-84-68-50-29-48-26-45(2)27-49(67(48)85-42-64(81)88-74(12,13)14)30-51-34-57(72(6,7)8)37-54(69(51)86-43-65(82)89-75(15,16)17)32-55-38-58(73(9,10)11)36-53(31-52(68)35-56(33-50)71(3,4)5)70(55)87-44-66(83)90-76(18,19)20;1-3-2;;/h22-28,33-40,77H,21,29-32,41-44H2,1-20H3,(H,78,80);3H2,1-2H3;2*1H4.
What are the key properties of tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane?
tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane has a molecular weight of 1302.79 g/mol, XLogP of 18.56, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5,11,23-tritert-butyl-27-[2-[[6-(ethylamino)acridin-3-yl]amino]-2-oxoethoxy]-17-methyl-26,28-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-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;methane;propane is sourced from PubChem (CID 159117329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).