disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate

C48H30N2Na2O6S2 — CID 11007380

IUPACdisodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(OCC(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+]
InChIInChI=1S/C48H32N2O6S2.2Na/c51-43(52)27-55-33-15-11-31(12-16-33)47-37-21-19-35(49-37)45(29-7-3-1-4-8-29)39-23-24-40(57-39)46(30-9-5-2-6-10-30)36-20-22-38(50-36)48(42-26-25-41(47)58-42)32-13-17-34(18-14-32)56-28-44(53)54;;/h1-26H,27-28H2,(H,51,52)(H,53,54);;/q;2*+1/p-2/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-;;
InChIKeyMHLDRJNOCHFJQA-SUYZHVRVSA-L
MW840.89 g/mol
LogP3.06
Rot. Bonds10

About disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate

disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate (PubChem CID 11007380) has the molecular formula C48H30N2Na2O6S2 and a molecular weight of 840.89 g/mol. Its IUPAC name is disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate.

Molecular Properties

Compound Namedisodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate
PubChem CID11007380
Molecular FormulaC48H30N2Na2O6S2
Molecular Weight840.89 g/mol
Exact Mass840.13
IUPAC Namedisodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(OCC(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+]
InChIInChI=1S/C48H32N2O6S2.2Na/c51-43(52)27-55-33-15-11-31(12-16-33)47-37-21-19-35(49-37)45(29-7-3-1-4-8-29)39-23-24-40(57-39)46(30-9-5-2-6-10-30)36-20-22-38(50-36)48(42-26-25-41(47)58-42)32-13-17-34(18-14-32)56-28-44(53)54;;/h1-26H,27-28H2,(H,51,52)(H,53,54);;/q;2*+1/p-2/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-;;
InChIKeyMHLDRJNOCHFJQA-SUYZHVRVSA-L
XLogP3.06
TPSA124.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500840.89
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate with MolForge

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Related Compounds

2-[4-(7,12,17-Triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetic acid
CID 11061577
2-[4-[17-[4-(Carboxymethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
CID 9897200
2-[4-[7,12,17-Tris(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetic acid
CID 44450545
Phosphonium, triphenyl[3-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl)phenoxy]propyl]-, bromide (1:1)
CID 71508568
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] (E)-3-[4-[[2-[4-(7,12,17-triphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl)phenoxy]acetyl]oxymethyl]piperidin-1-yl]prop-2-enoate
CID 71663854
2-[4-[(14R,15S)-17-[4-(carboxymethoxy)phenyl]-14,15-dihydroxy-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),16,18-decaen-2-yl]phenoxy]acetic acid
CID 44450685
3-[4-[7,12-Diphenyl-17-[4-(3-triphenylphosphaniumylpropoxy)phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]propyl-triphenylphosphanium dibromide
CID 71508570
Disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-bis(4-fluorophenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]phenoxy]acetate
CID 10974979
2-[4-[7-(4-Tert-butylphenyl)-12,17-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
CID 44450523
Thiaporphyrin
CID 136036680
2-[4-[12,17-Bis[4-(carboxymethoxy)phenyl]-7-phenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
CID 11115584
2-[4-[17-[4-(Carboxymethoxy)phenyl]-7-phenyl-12-thiophen-2-yl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
CID 11228150

Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate?
The IUPAC name of disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate (CID 11007380) is disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate.
What is the SMILES notation for disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate?
The canonical SMILES for disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate is O=C([O-])COc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc(s4)c(-c4ccccc4)c4nc(c(-c5ccc(OCC(=O)[O-])cc5)c5ccc2s5)C=C4)C=C3)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate?
The InChIKey is MHLDRJNOCHFJQA-SUYZHVRVSA-L. The full InChI is InChI=1S/C48H32N2O6S2.2Na/c51-43(52)27-55-33-15-11-31(12-16-33)47-37-21-19-35(49-37)45(29-7-3-1-4-8-29)39-23-24-40(57-39)46(30-9-5-2-6-10-30)36-20-22-38(50-36)48(42-26-25-41(47)58-42)32-13-17-34(18-14-32)56-28-44(53)54;;/h1-26H,27-28H2,(H,51,52)(H,53,54);;/q;2*+1/p-2/b45-35-,45-39-,46-36-,46-40-,47-37-,47-41-,48-38-,48-42-;;.
What are the key properties of disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate?
disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate has a molecular weight of 840.89 g/mol, XLogP of 3.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[4-[17-[4-(carboxylatomethoxy)phenyl]-7,12-diphenyl-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetate is sourced from PubChem (CID 11007380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).