5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid

C59H79N4O17S+ — CID 169279331

IUPAC5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid
SMILESCC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(CCCCSOOO)c4ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc4C3(C)C)CCC2)=[N+](CCCCC(=O)O)c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21
InChIInChI=1S/C59H78N4O17S/c1-58(2)40-29-38(56(76)60-31-44(66)52(72)54(74)46(68)33-64)18-22-42(40)62(26-9-8-17-50(70)71)48(58)24-20-36-15-12-16-37(51(36)35-13-6-5-7-14-35)21-25-49-59(3,4)41-30-39(19-23-43(41)63(49)27-10-11-28-81-80-79-78)57(77)61-32-45(67)53(73)55(75)47(69)34-65/h5-7,13-14,18-25,29-30,44-47,52-55,64-69,72-75H,8-12,15-17,26-28,31-34H2,1-4H3,(H3-,60,61,70,71,76,77,78)/p+1
InChIKeyYTAXOSSLAWMMII-UHFFFAOYSA-O
MW1148.36 g/mol
LogP3.30
Rot. Bonds30

About 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid

5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid (PubChem CID 169279331) has the molecular formula C59H79N4O17S+ and a molecular weight of 1148.36 g/mol. Its IUPAC name is 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid
PubChem CID169279331
Molecular FormulaC59H79N4O17S+
Molecular Weight1148.36 g/mol
Exact Mass1147.52
IUPAC Name5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid
SMILESCC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(CCCCSOOO)c4ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc4C3(C)C)CCC2)=[N+](CCCCC(=O)O)c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21
InChIInChI=1S/C59H78N4O17S/c1-58(2)40-29-38(56(76)60-31-44(66)52(72)54(74)46(68)33-64)18-22-42(40)62(26-9-8-17-50(70)71)48(58)24-20-36-15-12-16-37(51(36)35-13-6-5-7-14-35)21-25-49-59(3,4)41-30-39(19-23-43(41)63(49)27-10-11-28-81-80-79-78)57(77)61-32-45(67)53(73)55(75)47(69)34-65/h5-7,13-14,18-25,29-30,44-47,52-55,64-69,72-75H,8-12,15-17,26-28,31-34H2,1-4H3,(H3-,60,61,70,71,76,77,78)/p+1
InChIKeyYTAXOSSLAWMMII-UHFFFAOYSA-O
XLogP3.30
TPSA342.74 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.36
LogP ≤ 53.30
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid with MolForge

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Related Compounds

2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 169279317
2-[(E)-2-[3-[(2E)-2-[5-acetyl-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-1-ium-5-carboxylic acid
CID 90918929
4-[6-[2-[3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-[2-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl]indol-1-ium-2-yl]ethenyl]cyclohexen-1-yl]oxybenzenesulfonic acid
CID 174243085
4-[2-[3-[1-(6-ethoxy-6-oxohexyl)-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-yl]butane-1-sulfonic acid
CID 167686039
4-[(2E)-5-(cyclopropylcarbamoyl)-2-[(E)-3-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(4-sulfonatobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 58601488
trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
CID 59623605
3-[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]phenyl]propanoic acid
CID 122534772
6-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexan-1-ol
CID 74067961
3-[4-[(6E)-6-[(2E)-2-(1-butyl-5-methoxy-3,3-dimethylindol-2-ylidene)ethylidene]-2-[(E)-2-(5-methoxy-3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]cyclohexen-1-yl]phenyl]-N-methylpropanamide
CID 118579369
6-[(2E)-2-[2-[3-[(E)-2-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 178184435
(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(3-pentoxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
CID 59623584
4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
CID 72538670

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid?
The IUPAC name of 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid (CID 169279331) is 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid.
What is the SMILES notation for 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid?
The canonical SMILES for 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid is CC1(C)C(/C=C/C2=C(c3ccccc3)/C(=C/C=C3/N(CCCCSOOO)c4ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc4C3(C)C)CCC2)=[N+](CCCCC(=O)O)c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21.
What is the InChIKey of 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid?
The InChIKey is YTAXOSSLAWMMII-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H78N4O17S/c1-58(2)40-29-38(56(76)60-31-44(66)52(72)54(74)46(68)33-64)18-22-42(40)62(26-9-8-17-50(70)71)48(58)24-20-36-15-12-16-37(51(36)35-13-6-5-7-14-35)21-25-49-59(3,4)41-30-39(19-23-43(41)63(49)27-10-11-28-81-80-79-78)57(77)61-32-45(67)53(73)55(75)47(69)34-65/h5-7,13-14,18-25,29-30,44-47,52-55,64-69,72-75H,8-12,15-17,26-28,31-34H2,1-4H3,(H3-,60,61,70,71,76,77,78)/p+1.
What are the key properties of 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid?
5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid has a molecular weight of 1148.36 g/mol, XLogP of 3.30, 30 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-phenylcyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]pentanoic acid is sourced from PubChem (CID 169279331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).