7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone

C196H186N16O16 — CID 58013059

About 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone

7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone (PubChem CID 58013059) has the molecular formula C196H186N16O16 and a molecular weight of 3021.74 g/mol. Its IUPAC name is 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone
• PubChem CID: 58013059
• Molecular Formula: C196H186N16O16
• Molecular Weight: 3021.74 g/mol
• Exact Mass: 3019.42
• IUPAC Name: 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone
• SMILES: CCCCCCCCC(CCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(N6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(C(CCCCCCCC)CCCCCCCC)C%10=O)cc41)-c1ccc(N4C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C4=O)c%108)C(=O)N(C(CCCCCCCC)CCCCCCCC)C9=O)cc1-3)c1ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(C(CCCCCCCC)CCCCCCCC)C8=O)cc21)C5=O
• InChI: InChI=1S/C196H186N16O16/c1-9-17-25-33-41-49-57-109(58-50-42-34-26-18-10-2)205-181(213)137-89-73-117-125-81-97-145-169-146(98-82-126(161(125)169)118-74-90-138(182(205)214)165(137)157(117)118)190(222)209(189(145)221)113-65-69-133-153(105-113)177-197-173(133)202-178-155-107-115(211-193(225)149-101-85-129-121-77-93-141-167-142(94-78-122(159(121)167)130-86-102-150(194(211)226)171(149)163(129)130)186(218)207(185(141)217)111(61-53-45-37-29-21-13-5)62-54-46-38-30-22-14-6)67-71-135(155)175(199-178)204-180-156-108-116(212-195(227)151-103-87-131-123-79-95-143-168-144(96-80-124(160(123)168)132-88-104-152(196(212)228)172(151)164(131)132)188(220)208(187(143)219)112(63-55-47-39-31-23-15-7)64-56-48-40-32-24-16-8)68-72-136(156)176(200-180)203-179-154-106-114(66-70-134(154)174(198-179)201-177)210-191(223)147-99-83-127-119-75-91-139-166-140(92-76-120(158(119)166)128-84-100-148(192(210)224)170(147)162(127)128)184(216)206(183(139)215)110(59-51-43-35-27-19-11-3)60-52-44-36-28-20-12-4/h65-112H,9-64H2,1-8H3,(H2,197,198,199,200,201,202,203,204)
• InChIKey: MXYJRCLXMMNOEX-UHFFFAOYSA-N
• XLogP: 48.14
• TPSA: 407.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 64
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3021.74
LogP ≤ 5	48.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone?

The IUPAC name of 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone (CID 58013059) is 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone is CCCCCCCCC(CCCCCCCC)N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(N6C(=O)c7ccc8c9ccc%10c%11c(ccc(c%12ccc(c7c8%12)C6=O)c%119)C(=O)N(C(CCCCCCCC)CCCCCCCC)C%10=O)cc41)-c1ccc(N4C(=O)c6ccc7c8ccc9c%10c(ccc(c%11ccc(c6c7%11)C4=O)c%108)C(=O)N(C(CCCCCCCC)CCCCCCCC)C9=O)cc1-3)c1ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(C(CCCCCCCC)CCCCCCCC)C8=O)cc21)C5=O.

What is the InChIKey of 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone?

The InChIKey is MXYJRCLXMMNOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C196H186N16O16/c1-9-17-25-33-41-49-57-109(58-50-42-34-26-18-10-2)205-181(213)137-89-73-117-125-81-97-145-169-146(98-82-126(161(125)169)118-74-90-138(182(205)214)165(137)157(117)118)190(222)209(189(145)221)113-65-69-133-153(105-113)177-197-173(133)202-178-155-107-115(211-193(225)149-101-85-129-121-77-93-141-167-142(94-78-122(159(121)167)130-86-102-150(194(211)226)171(149)163(129)130)186(218)207(185(141)217)111(61-53-45-37-29-21-13-5)62-54-46-38-30-22-14-6)67-71-135(155)175(199-178)204-180-156-108-116(212-195(227)151-103-87-131-123-79-95-143-168-144(96-80-124(160(123)168)132-88-104-152(196(212)228)172(151)164(131)132)188(220)208(187(143)219)112(63-55-47-39-31-23-15-7)64-56-48-40-32-24-16-8)68-72-136(156)176(200-180)203-179-154-106-114(66-70-134(154)174(198-179)201-177)210-191(223)147-99-83-127-119-75-91-139-166-140(92-76-120(158(119)166)128-84-100-148(192(210)224)170(147)162(127)128)184(216)206(183(139)215)110(59-51-43-35-27-19-11-3)60-52-44-36-28-20-12-4/h65-112H,9-64H2,1-8H3,(H2,197,198,199,200,201,202,203,204).

What are the key properties of 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone?

7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone has a molecular weight of 3021.74 g/mol, XLogP of 48.14, 64 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-heptadecan-9-yl-18-[15,24,33-tris(18-heptadecan-9-yl-6,8,17,19-tetraoxo-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)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-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-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 58013059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).