6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid

C64H90N8O16S8 — CID 102196169

IUPAC6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSC1=C(SCCCCCC(=O)O)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCC(=O)O)c4SCCCCCC(=O)O)c(SCCCCCC(=O)O)c3SCCCCCC(=O)O)C(SCCCCCC(=O)O)=C1SCCCCCC(=O)O
InChIInChI=1S/C64H90N8O16S8/c73-41(74)25-9-1-17-33-89-49-50(90-34-18-2-10-26-42(75)76)58-65-57(49)69-59-51(91-35-19-3-11-27-43(77)78)52(92-36-20-4-12-28-44(79)80)61(66-59)71-63-55(95-39-23-7-15-31-47(85)86)56(96-40-24-8-16-32-48(87)88)64(68-63)72-62-54(94-38-22-6-14-30-46(83)84)53(60(67-62)70-58)93-37-21-5-13-29-45(81)82/h1-40H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H2,65,66,67,68,69,70,71,72)
InChIKeyFLBQDZUWIZKRGC-UHFFFAOYSA-N
MW1484.00 g/mol
LogP16.01
Rot. Bonds56

About 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid

6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid (PubChem CID 102196169) has the molecular formula C64H90N8O16S8 and a molecular weight of 1484.00 g/mol. Its IUPAC name is 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid.

Molecular Properties

Compound Name6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid
PubChem CID102196169
Molecular FormulaC64H90N8O16S8
Molecular Weight1484.00 g/mol
Exact Mass1482.42
IUPAC Name6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid
SMILESO=C(O)CCCCCSC1=C(SCCCCCC(=O)O)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCC(=O)O)c4SCCCCCC(=O)O)c(SCCCCCC(=O)O)c3SCCCCCC(=O)O)C(SCCCCCC(=O)O)=C1SCCCCCC(=O)O
InChIInChI=1S/C64H90N8O16S8/c73-41(74)25-9-1-17-33-89-49-50(90-34-18-2-10-26-42(75)76)58-65-57(49)69-59-51(91-35-19-3-11-27-43(77)78)52(92-36-20-4-12-28-44(79)80)61(66-59)71-63-55(95-39-23-7-15-31-47(85)86)56(96-40-24-8-16-32-48(87)88)64(68-63)72-62-54(94-38-22-6-14-30-46(83)84)53(60(67-62)70-58)93-37-21-5-13-29-45(81)82/h1-40H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H2,65,66,67,68,69,70,71,72)
InChIKeyFLBQDZUWIZKRGC-UHFFFAOYSA-N
XLogP16.01
TPSA407.32 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds56
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001484.00
LogP ≤ 516.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid with MolForge

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Related Compounds

11-[[5,9,10,14,15,19,20-heptakis(10-carboxydecylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]undecanoic acid
CID 102196170
4-[[4,9,10,14,15-pentakis(3-carboxypropylsulfanyl)-20,23-di(propan-2-yloxy)-2,7,12,17,25,26,27,28-octazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8,10,12,14,16(26),17,19,21,23-tridecaen-5-yl]sulfanyl]butanoic acid
CID 3009361
4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
CID 102500873
4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
CID 177396611
2-[3-[[5-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]-9,10,14,15,19,20-hexakis(octylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16(22),17,19-undecaen-4-yl]sulfanyl]propyl]isoindole-1,3-dione
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3-[[5,9,10,14,15,19,20-heptakis[3-[2-[2-fluoro-5-(trifluoromethyl)phenyl]acetyl]oxypropylsulfanyl]-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]sulfanyl]propyl 2-[2-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 177456392
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CID 11108146
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CID 4109674

Frequently Asked Questions

What is the IUPAC name of 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid?
The IUPAC name of 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid (CID 102196169) is 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid.
What is the SMILES notation for 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid?
The canonical SMILES for 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid is O=C(O)CCCCCSC1=C(SCCCCCC(=O)O)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCC(=O)O)c4SCCCCCC(=O)O)c(SCCCCCC(=O)O)c3SCCCCCC(=O)O)C(SCCCCCC(=O)O)=C1SCCCCCC(=O)O.
What is the InChIKey of 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid?
The InChIKey is FLBQDZUWIZKRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90N8O16S8/c73-41(74)25-9-1-17-33-89-49-50(90-34-18-2-10-26-42(75)76)58-65-57(49)69-59-51(91-35-19-3-11-27-43(77)78)52(92-36-20-4-12-28-44(79)80)61(66-59)71-63-55(95-39-23-7-15-31-47(85)86)56(96-40-24-8-16-32-48(87)88)64(68-63)72-62-54(94-38-22-6-14-30-46(83)84)53(60(67-62)70-58)93-37-21-5-13-29-45(81)82/h1-40H2,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)(H,85,86)(H,87,88)(H2,65,66,67,68,69,70,71,72).
What are the key properties of 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid?
6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid has a molecular weight of 1484.00 g/mol, XLogP of 16.01, 56 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5,9,10,14,15,19,20-heptakis(5-carboxypentylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]sulfanyl]hexanoic acid is sourced from PubChem (CID 102196169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).