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

C104H170N8O16S8 — CID 102196170

IUPAC11-[[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
SMILESO=C(O)CCCCCCCCCCSC1=C(SCCCCCCCCCCC(=O)O)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCCC(=O)O)c4SCCCCCCCCCCC(=O)O)c(SCCCCCCCCCCC(=O)O)c3SCCCCCCCCCCC(=O)O)C(SCCCCCCCCCCC(=O)O)=C1SCCCCCCCCCCC(=O)O
InChIInChI=1S/C104H170N8O16S8/c113-81(114)65-49-33-17-1-9-25-41-57-73-129-89-90(130-74-58-42-26-10-2-18-34-50-66-82(115)116)98-105-97(89)109-99-91(131-75-59-43-27-11-3-19-35-51-67-83(117)118)92(132-76-60-44-28-12-4-20-36-52-68-84(119)120)101(106-99)111-103-95(135-79-63-47-31-15-7-23-39-55-71-87(125)126)96(136-80-64-48-32-16-8-24-40-56-72-88(127)128)104(108-103)112-102-94(134-78-62-46-30-14-6-22-38-54-70-86(123)124)93(100(107-102)110-98)133-77-61-45-29-13-5-21-37-53-69-85(121)122/h1-80H2,(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,105,106,107,108,109,110,111,112)
InChIKeyNVKVSMTUTRIQSB-UHFFFAOYSA-N
MW2045.08 g/mol
LogP31.61
Rot. Bonds96

About 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

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 (PubChem CID 102196170) has the molecular formula C104H170N8O16S8 and a molecular weight of 2045.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[[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
PubChem CID102196170
Molecular FormulaC104H170N8O16S8
Molecular Weight2045.08 g/mol
Exact Mass2043.05
IUPAC Name11-[[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
SMILESO=C(O)CCCCCCCCCCSC1=C(SCCCCCCCCCCC(=O)O)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCCC(=O)O)c4SCCCCCCCCCCC(=O)O)c(SCCCCCCCCCCC(=O)O)c3SCCCCCCCCCCC(=O)O)C(SCCCCCCCCCCC(=O)O)=C1SCCCCCCCCCCC(=O)O
InChIInChI=1S/C104H170N8O16S8/c113-81(114)65-49-33-17-1-9-25-41-57-73-129-89-90(130-74-58-42-26-10-2-18-34-50-66-82(115)116)98-105-97(89)109-99-91(131-75-59-43-27-11-3-19-35-51-67-83(117)118)92(132-76-60-44-28-12-4-20-36-52-68-84(119)120)101(106-99)111-103-95(135-79-63-47-31-15-7-23-39-55-71-87(125)126)96(136-80-64-48-32-16-8-24-40-56-72-88(127)128)104(108-103)112-102-94(134-78-62-46-30-14-6-22-38-54-70-86(123)124)93(100(107-102)110-98)133-77-61-45-29-13-5-21-37-53-69-85(121)122/h1-80H2,(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,105,106,107,108,109,110,111,112)
InChIKeyNVKVSMTUTRIQSB-UHFFFAOYSA-N
XLogP31.61
TPSA407.32 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds96
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002045.08
LogP ≤ 531.61
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCCCCCCCCSC1=C(SCCCCCCCCCCC(=O)O)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCCC(=O)O)c4SCCCCCCCCCCC(=O)O)c(SCCCCCCCCCCC(=O)O)c3SCCCCCCCCCCC(=O)O)C(SCCCCCCCCCCC(=O)O)=C1SCCCCCCCCCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is NVKVSMTUTRIQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H170N8O16S8/c113-81(114)65-49-33-17-1-9-25-41-57-73-129-89-90(130-74-58-42-26-10-2-18-34-50-66-82(115)116)98-105-97(89)109-99-91(131-75-59-43-27-11-3-19-35-51-67-83(117)118)92(132-76-60-44-28-12-4-20-36-52-68-84(119)120)101(106-99)111-103-95(135-79-63-47-31-15-7-23-39-55-71-87(125)126)96(136-80-64-48-32-16-8-24-40-56-72-88(127)128)104(108-103)112-102-94(134-78-62-46-30-14-6-22-38-54-70-86(123)124)93(100(107-102)110-98)133-77-61-45-29-13-5-21-37-53-69-85(121)122/h1-80H2,(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H2,105,106,107,108,109,110,111,112).
What are the key properties of 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?
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 has a molecular weight of 2045.08 g/mol, XLogP of 31.61, 96 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102196170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).