tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate

C56H66N3Na4O22PS4 — CID 70695261

IUPACtetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H70N3O22PS4.4Na/c1-55(2)43-33-41(85(75,76)77)21-23-46(43)58(29-7-5-6-13-50(60)57-45(54(65)66)28-31-82(67,68)35-38(53(63)64)16-27-51(61)62)48(55)25-14-36-11-10-12-37(52(36)81-39-17-19-40(20-18-39)84(72,73)74)15-26-49-56(3,4)44-34-42(86(78,79)80)22-24-47(44)59(49)30-8-9-32-83(69,70)71;;;;/h14-15,17-26,33-34,38,45H,5-13,16,27-32,35H2,1-4H3,(H8-,57,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80);;;;/q;4*+1/p-4/t38?,45-;;;;/m0..../s1
InChIKeyKPKMTSATOWSVFQ-PHKAZHMYSA-J
MW1384.34 g/mol
LogP-7.18
Rot. Bonds30

About tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate

tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate (PubChem CID 70695261) has the molecular formula C56H66N3Na4O22PS4 and a molecular weight of 1384.34 g/mol. Its IUPAC name is tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Nametetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate
PubChem CID70695261
Molecular FormulaC56H66N3Na4O22PS4
Molecular Weight1384.34 g/mol
Exact Mass1383.23
IUPAC Nametetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate
SMILESCC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C56H70N3O22PS4.4Na/c1-55(2)43-33-41(85(75,76)77)21-23-46(43)58(29-7-5-6-13-50(60)57-45(54(65)66)28-31-82(67,68)35-38(53(63)64)16-27-51(61)62)48(55)25-14-36-11-10-12-37(52(36)81-39-17-19-40(20-18-39)84(72,73)74)15-26-49-56(3,4)44-34-42(86(78,79)80)22-24-47(44)59(49)30-8-9-32-83(69,70)71;;;;/h14-15,17-26,33-34,38,45H,5-13,16,27-32,35H2,1-4H3,(H8-,57,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80);;;;/q;4*+1/p-4/t38?,45-;;;;/m0..../s1
InChIKeyKPKMTSATOWSVFQ-PHKAZHMYSA-J
XLogP-7.18
TPSA425.41 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001384.34
LogP ≤ 5-7.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[1-[6-[(3-hydroxy-3,3-diphosphonopropyl)amino]-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 25041923
2-[[[(3S)-3-carboxy-3-[3-[3-[3-[[(1S)-1-carboxy-3-[2,4-dicarboxybutyl(hydroxy)phosphoryl]propyl]amino]-3-oxopropyl]-5-[6-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]hexanoylamino]-7-(3-oxopropyl)-1-adamantyl]propanoylamino]propyl]-hydroxyphosphoryl]methyl]pentanedioic acid
CID 44581152
tetrasodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)-5H-indol-1-ium-5-id-2-yl]ethenyl]-2-(4-sulfonatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;sulfur trioxide
CID 159131458
4-[(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 162475745
trisodium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfinatooxy-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-isothiocyanatophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
CID 21135166
(2S)-2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfanyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664069
(2S)-2-[[(1S)-1-carboxy-4-[2-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]ethylamino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 126664087
IRDye 800 Maleimide
CID 172871688
tripotassium;(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]-2-[4-[2-(2-methylprop-2-enoylamino)ethyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(3-sulfonatopropyl)indole-5-sulfonate
CID 153489382
(2E)-2-[(2E)-2-[3-[(E)-2-(1-hexyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 129089471
disodium;4-[(6E)-6-[(2E)-2-[3-(3-carboxypropyl)-3-methyl-1-(3-sulfonatopropyl)indol-2-ylidene]ethylidene]-2-[(E)-2-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonate
CID 172639560
4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]butane-1-sulfonate
CID 140801679

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate?
The IUPAC name of tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate (CID 70695261) is tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate?
The canonical SMILES for tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate is CC1(C)C(/C=C/C2=C(Oc3ccc(S(=O)(=O)[O-])cc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)N[C@@H](CCP(=O)(O)CC(CCC(=O)[O-])C(=O)O)C(=O)O)c2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate?
The InChIKey is KPKMTSATOWSVFQ-PHKAZHMYSA-J. The full InChI is InChI=1S/C56H70N3O22PS4.4Na/c1-55(2)43-33-41(85(75,76)77)21-23-46(43)58(29-7-5-6-13-50(60)57-45(54(65)66)28-31-82(67,68)35-38(53(63)64)16-27-51(61)62)48(55)25-14-36-11-10-12-37(52(36)81-39-17-19-40(20-18-39)84(72,73)74)15-26-49-56(3,4)44-34-42(86(78,79)80)22-24-47(44)59(49)30-8-9-32-83(69,70)71;;;;/h14-15,17-26,33-34,38,45H,5-13,16,27-32,35H2,1-4H3,(H8-,57,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80);;;;/q;4*+1/p-4/t38?,45-;;;;/m0..../s1.
What are the key properties of tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate?
tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate has a molecular weight of 1384.34 g/mol, XLogP of -7.18, 30 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;4-[[[(3S)-3-carboxy-3-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-2-ylidene]ethylidene]-2-(4-sulfonatophenoxy)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-1-yl]hexanoylamino]propyl]-hydroxyphosphoryl]methyl]-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 70695261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).