2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate

C56H77N4O12PS — CID 25258706

IUPAC2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1ccc(P(=O)(OCCCCCC(=O)OC(C)(C)C)OCCCCNC(=O)OC(C)(C)C)cc1C(=O)N(C)CCS(=O)(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C
InChIInChI=1S/C56H77N4O12PS/c1-36-34-55(9,10)59(14)45-32-47-43(30-40(36)45)50(44-31-41-37(2)35-56(11,12)60(15)46(41)33-48(44)70-47)39-23-22-38(29-42(39)51(62)58(13)25-28-74(65,66)67)73(64,68-26-19-16-17-21-49(61)71-53(3,4)5)69-27-20-18-24-57-52(63)72-54(6,7)8/h22-23,29-35H,16-21,24-28H2,1-15H3,(H-,57,63,65,66,67)
InChIKeyMCEKECWSIZGMKY-UHFFFAOYSA-N
MW1061.29 g/mol
LogP8.66
Rot. Bonds19

About 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate

2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate (PubChem CID 25258706) has the molecular formula C56H77N4O12PS and a molecular weight of 1061.29 g/mol. Its IUPAC name is 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate.

Molecular Properties

Compound Name2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate
PubChem CID25258706
Molecular FormulaC56H77N4O12PS
Molecular Weight1061.29 g/mol
Exact Mass1060.50
IUPAC Name2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate
SMILESCC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1ccc(P(=O)(OCCCCCC(=O)OC(C)(C)C)OCCCCNC(=O)OC(C)(C)C)cc1C(=O)N(C)CCS(=O)(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C
InChIInChI=1S/C56H77N4O12PS/c1-36-34-55(9,10)59(14)45-32-47-43(30-40(36)45)50(44-31-41-37(2)35-56(11,12)60(15)46(41)33-48(44)70-47)39-23-22-38(29-42(39)51(62)58(13)25-28-74(65,66)67)73(64,68-26-19-16-17-21-49(61)71-53(3,4)5)69-27-20-18-24-57-52(63)72-54(6,7)8/h22-23,29-35H,16-21,24-28H2,1-15H3,(H-,57,63,65,66,67)
InChIKeyMCEKECWSIZGMKY-UHFFFAOYSA-N
XLogP8.66
TPSA193.15 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001061.29
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate with MolForge

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Related Compounds

sodium;[13-(2-carboxyphenyl)-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonate;N-[5-(2,5-dioxopyrrol-1-yl)pentyl]acetamide
CID 159023725
2-[6-[6-[2-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)amino]ethylamino]-6-oxohexyl]-7,7,9,17,19,19-hexamethyl-20-[2-(4-nitrophenyl)ethyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]terephthalic acid
CID 118523241
5-[1-[[3-[[6-(azidomethyl)-3-pyridinyl]amino]-3-oxopropyl]amino]ethenyl]-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
CID 175667488
[13-(3-tert-butylbenzene-6-id-1-yl)-6,7,7,19,19,20-hexamethyl-17-(sulfomethyl)-2-oxa-6-aza-20-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17,20-nonaen-9-yl]methanesulfonic acid;cobalt
CID 156719328
3,6-dichloro-4-[9-(2,5-dioxocyclopentyl)oxy-9-oxononyl]sulfanyl-2-[9-ethyl-6,7,7,19,19,20-hexamethyl-17-(sulfonatomethyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
CID 160935547
2-[7,7,9,17,19,19-hexamethyl-6,20-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoic acid chloride
CID 71722921
6-[2-[5-(2-tert-butyl-9-ethyl-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene)penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123404688
3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid
CID 58703930
2-[(1E,3E,5E)-5-[2-tert-butyl-9-(2-methoxyethyl)-6,8,8-trimethylpyrano[3,2-g]quinolin-4-ylidene]penta-1,3-dienyl]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
CID 140697136
N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide
CID 58703924
ethyl 2,3,4,5-tetrachloro-6-[6,20-diethyl-7,7,17,19,19-pentamethyl-9-[[methyl-[2-(methylamino)ethyl]sulfamoyl]methyl]-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl]benzoate
CID 58350918
N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]-4-[6-[[4-(6,20-diethyl-7,7,9,17,19,19-hexamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]-methylamino]-3-oxohexyl]benzamide
CID 58445909

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate?
The IUPAC name of 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate (CID 25258706) is 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate.
What is the SMILES notation for 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate?
The canonical SMILES for 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate is CC1=CC(C)(C)N(C)c2cc3c(cc21)C(c1ccc(P(=O)(OCCCCCC(=O)OC(C)(C)C)OCCCCNC(=O)OC(C)(C)C)cc1C(=O)N(C)CCS(=O)(=O)[O-])=c1cc2c(cc1O3)=[N+](C)C(C)(C)C=C2C.
What is the InChIKey of 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate?
The InChIKey is MCEKECWSIZGMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H77N4O12PS/c1-36-34-55(9,10)59(14)45-32-47-43(30-40(36)45)50(44-31-41-37(2)35-56(11,12)60(15)46(41)33-48(44)70-47)39-23-22-38(29-42(39)51(62)58(13)25-28-74(65,66)67)73(64,68-26-19-16-17-21-49(61)71-53(3,4)5)69-27-20-18-24-57-52(63)72-54(6,7)8/h22-23,29-35H,16-21,24-28H2,1-15H3,(H-,57,63,65,66,67).
What are the key properties of 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate?
2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate has a molecular weight of 1061.29 g/mol, XLogP of 8.66, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]-2-(6,7,7,9,17,19,19,20-octamethyl-2-oxa-20-aza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,8,10,12,15,17,21-nonaen-13-yl)benzoyl]amino]ethanesulfonate is sourced from PubChem (CID 25258706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).