[4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate

C138H120N2O12 — CID 174354933

About [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate

[4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate (PubChem CID 174354933) has the molecular formula C138H120N2O12 and a molecular weight of 1998.48 g/mol. Its IUPAC name is [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate
• PubChem CID: 174354933
• Molecular Formula: C138H120N2O12
• Molecular Weight: 1998.48 g/mol
• Exact Mass: 1996.88
• IUPAC Name: [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1cc(C(C)C)c(N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5ccc6c7c(ccc(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)-c2cc3cc(CCc4cc5cc7c(cc5cc4C)-c4ccc5c8c(Oc9ccc(C(C)(C)C)cc9)cc9c%10c(cc(Oc%11ccc(C(C)(C)C)cc%11)c(c%11ccc-7c4c5%11)c%108)C(=O)N(c4c(C(C)C)cc(OC(=O)C=C)cc4C(C)C)C9=O)c(C)cc3cc2-6)c(C(C)C)c1
• InChI: InChI=1S/C138H120N2O12/c1-25-115(141)151-89-61-99(69(3)4)129(100(62-89)70(5)6)139-131(143)107-65-111(147-85-37-29-81(30-38-85)135(13,14)15)123-95-49-45-91-103-57-77-53-73(11)75(55-79(77)59-105(103)93-47-51-97(119(95)117(91)93)125-113(67-109(133(139)145)121(107)127(123)125)149-87-41-33-83(34-42-87)137(19,20)21)27-28-76-56-80-60-106-94-48-52-98-120-96(50-46-92(118(94)120)104(106)58-78(80)54-74(76)12)124-112(148-86-39-31-82(32-40-86)136(16,17)18)66-108-122-110(68-114(126(98)128(122)124)150-88-43-35-84(36-44-88)138(22,23)24)134(146)140(132(108)144)130-101(71(7)8)63-90(152-116(142)26-2)64-102(130)72(9)10/h25-26,29-72H,1-2,27-28H2,3-24H3
• InChIKey: NZEJUUGGBVBTFP-UHFFFAOYSA-N
• XLogP: 36.43
• TPSA: 164.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.48
LogP ≤ 5	36.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate?

The IUPAC name of [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate (CID 174354933) is [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate.

What is the SMILES notation for [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate?

The canonical SMILES for [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1cc(C(C)C)c(N2C(=O)c3cc(Oc4ccc(C(C)(C)C)cc4)c4c5ccc6c7c(ccc(c8c(Oc9ccc(C(C)(C)C)cc9)cc(c3c48)C2=O)c75)-c2cc3cc(CCc4cc5cc7c(cc5cc4C)-c4ccc5c8c(Oc9ccc(C(C)(C)C)cc9)cc9c%10c(cc(Oc%11ccc(C(C)(C)C)cc%11)c(c%11ccc-7c4c5%11)c%108)C(=O)N(c4c(C(C)C)cc(OC(=O)C=C)cc4C(C)C)C9=O)c(C)cc3cc2-6)c(C(C)C)c1.

What is the InChIKey of [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate?

The InChIKey is NZEJUUGGBVBTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H120N2O12/c1-25-115(141)151-89-61-99(69(3)4)129(100(62-89)70(5)6)139-131(143)107-65-111(147-85-37-29-81(30-38-85)135(13,14)15)123-95-49-45-91-103-57-77-53-73(11)75(55-79(77)59-105(103)93-47-51-97(119(95)117(91)93)125-113(67-109(133(139)145)121(107)127(123)125)149-87-41-33-83(34-42-87)137(19,20)21)27-28-76-56-80-60-106-94-48-52-98-120-96(50-46-92(118(94)120)104(106)58-78(80)54-74(76)12)124-112(148-86-39-31-82(32-40-86)136(16,17)18)66-108-122-110(68-114(126(98)128(122)124)150-88-43-35-84(36-44-88)138(22,23)24)134(146)140(132(108)144)130-101(71(7)8)63-90(152-116(142)26-2)64-102(130)72(9)10/h25-26,29-72H,1-2,27-28H2,3-24H3.

What are the key properties of [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate?

[4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate has a molecular weight of 1998.48 g/mol, XLogP of 36.43, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[21-[2-[11,33-bis(4-tert-butylphenoxy)-7-[2,6-di(propan-2-yl)-4-prop-2-enoyloxyphenyl]-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-21-yl]ethyl]-11,33-bis(4-tert-butylphenoxy)-22-methyl-6,8-dioxo-7-azanonacyclo[14.13.2.22,5.03,12.04,9.013,30.017,26.019,24.027,31]tritriaconta-1(30),2(33),3,5(32),9,11,13,15,17(26),18,20,22,24,27(31),28-pentadecaen-7-yl]-3,5-di(propan-2-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 174354933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).