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

C50H60N8O14S6 — CID 3009361

IUPAC4-[[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
SMILESCC(C)Oc1ccc(OC(C)C)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c(SCCCC(=O)O)c5SCCCC(=O)O)c(SCCCC(=O)O)c4SCCCC(=O)O)C(SCCCC(=O)O)=C3SCCCC(=O)O
InChIInChI=1S/C50H60N8O14S6/c1-25(2)71-27-17-18-28(72-26(3)4)36-35(27)43-51-44(36)53-46-38(74-20-6-12-30(61)62)40(76-22-8-14-32(65)66)48(55-46)57-50-42(78-24-10-16-34(69)70)41(77-23-9-15-33(67)68)49(58-50)56-47-39(75-21-7-13-31(63)64)37(45(52-43)54-47)73-19-5-11-29(59)60/h17-18,25-26H,5-16,19-24H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,51,52,53,54,55,56,57,58)
InChIKeyQJROEKYQACGVNY-UHFFFAOYSA-N
MW1189.47 g/mol
LogP10.65
Rot. Bonds34

About 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

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 (PubChem CID 3009361) has the molecular formula C50H60N8O14S6 and a molecular weight of 1189.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID3009361
Molecular FormulaC50H60N8O14S6
Molecular Weight1189.47 g/mol
Exact Mass1188.26
IUPAC Name4-[[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
SMILESCC(C)Oc1ccc(OC(C)C)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c(SCCCC(=O)O)c5SCCCC(=O)O)c(SCCCC(=O)O)c4SCCCC(=O)O)C(SCCCC(=O)O)=C3SCCCC(=O)O
InChIInChI=1S/C50H60N8O14S6/c1-25(2)71-27-17-18-28(72-26(3)4)36-35(27)43-51-44(36)53-46-38(74-20-6-12-30(61)62)40(76-22-8-14-32(65)66)48(55-46)57-50-42(78-24-10-16-34(69)70)41(77-23-9-15-33(67)68)49(58-50)56-47-39(75-21-7-13-31(63)64)37(45(52-43)54-47)73-19-5-11-29(59)60/h17-18,25-26H,5-16,19-24H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,51,52,53,54,55,56,57,58)
InChIKeyQJROEKYQACGVNY-UHFFFAOYSA-N
XLogP10.65
TPSA351.18 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001189.47
LogP ≤ 510.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1ccc(OC(C)C)c2c1-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c(SCCCC(=O)O)c5SCCCC(=O)O)c(SCCCC(=O)O)c4SCCCC(=O)O)C(SCCCC(=O)O)=C3SCCCC(=O)O.
What is the InChIKey of 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?
The InChIKey is QJROEKYQACGVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N8O14S6/c1-25(2)71-27-17-18-28(72-26(3)4)36-35(27)43-51-44(36)53-46-38(74-20-6-12-30(61)62)40(76-22-8-14-32(65)66)48(55-46)57-50-42(78-24-10-16-34(69)70)41(77-23-9-15-33(67)68)49(58-50)56-47-39(75-21-7-13-31(63)64)37(45(52-43)54-47)73-19-5-11-29(59)60/h17-18,25-26H,5-16,19-24H2,1-4H3,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H2,51,52,53,54,55,56,57,58).
What are the key properties of 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?
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 has a molecular weight of 1189.47 g/mol, XLogP of 10.65, 34 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3009361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).