dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate

C118H101N5O16 — CID 165032293

About dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate

dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate (PubChem CID 165032293) has the molecular formula C118H101N5O16 and a molecular weight of 1845.12 g/mol. Its IUPAC name is dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate.

Molecular Properties

• Compound Name: dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
• PubChem CID: 165032293
• Molecular Formula: C118H101N5O16
• Molecular Weight: 1845.12 g/mol
• Exact Mass: 1843.72
• IUPAC Name: dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCc1ccc(Oc2cc(C(=O)OCCCC)c3c(C(=O)OCCCC)ccc4c6c(Oc7ccc(CCN8C(=O)c9ccc%10c%11ccc%12c%13c(ccc(c%14ccc(c9c%10%14)C8=O)c%13%11)C(=O)N(C(C)C)C%12=O)cc7)cc7c8c(ccc(c2c34)c86)C(=O)N(C2CCCCC2)C7=O)cc1)C5=O
• InChI: InChI=1S/C118H101N5O16/c1-7-11-15-18-22-65(23-19-16-12-8-2)122-113(130)85-50-40-75-71-36-46-81-98-82(47-37-72(94(71)98)76-41-51-86(114(122)131)100(85)96(75)76)110(127)120(109(81)126)57-55-64-28-32-68(33-29-64)139-92-61-90(118(135)137-59-14-10-4)102-88(117(134)136-58-13-9-3)53-43-78-103-91(60-89-101-87(52-42-77(105(101)103)104(92)106(78)102)115(132)123(116(89)133)66-24-20-17-21-25-66)138-67-30-26-63(27-31-67)54-56-119-107(124)79-44-34-69-73-38-48-83-99-84(112(129)121(62(5)6)111(83)128)49-39-74(95(73)99)70-35-45-80(108(119)125)97(79)93(69)70/h26-53,60-62,65-66H,7-25,54-59H2,1-6H3
• InChIKey: MVSFYYCOBZOJOH-UHFFFAOYSA-N
• XLogP: 25.85
• TPSA: 257.96 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1845.12
LogP ≤ 5	25.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?

The IUPAC name of dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate (CID 165032293) is dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate.

What is the SMILES notation for dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?

The canonical SMILES for dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(CCc1ccc(Oc2cc(C(=O)OCCCC)c3c(C(=O)OCCCC)ccc4c6c(Oc7ccc(CCN8C(=O)c9ccc%10c%11ccc%12c%13c(ccc(c%14ccc(c9c%10%14)C8=O)c%13%11)C(=O)N(C(C)C)C%12=O)cc7)cc7c8c(ccc(c2c34)c86)C(=O)N(C2CCCCC2)C7=O)cc1)C5=O.

What is the InChIKey of dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?

The InChIKey is MVSFYYCOBZOJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H101N5O16/c1-7-11-15-18-22-65(23-19-16-12-8-2)122-113(130)85-50-40-75-71-36-46-81-98-82(47-37-72(94(71)98)76-41-51-86(114(122)131)100(85)96(75)76)110(127)120(109(81)126)57-55-64-28-32-68(33-29-64)139-92-61-90(118(135)137-59-14-10-4)102-88(117(134)136-58-13-9-3)53-43-78-103-91(60-89-101-87(52-42-77(105(101)103)104(92)106(78)102)115(132)123(116(89)133)66-24-20-17-21-25-66)138-67-30-26-63(27-31-67)54-56-119-107(124)79-44-34-69-73-38-48-83-99-84(112(129)121(62(5)6)111(83)128)49-39-74(95(73)99)70-35-45-80(108(119)125)97(79)93(69)70/h26-53,60-62,65-66H,7-25,54-59H2,1-6H3.

What are the key properties of dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate?

dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate has a molecular weight of 1845.12 g/mol, XLogP of 25.85, 31 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl 16-cyclohexyl-15,17-dioxo-12-[4-[2-(6,8,17,19-tetraoxo-18-propan-2-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-3-[4-[2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)ethyl]phenoxy]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6,8,10(23),11,13,18(22),19-decaene-5,7-dicarboxylate is sourced from PubChem (CID 165032293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).