[[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

C44H64N8O16P3+ — CID 100940177

IUPAC[[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCCCCCCNC(=O)N[C@H]1C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]1COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)CCC2
InChIInChI=1S/C44H63N8O16P3/c1-6-52-35-23-37-32(20-30(35)27(2)24-44(52,4)5)47-31-19-29-13-11-17-50(34(29)22-36(31)65-37)18-12-14-39(53)45-15-9-7-8-10-16-46-42(55)48-33-21-40(51-25-28(3)41(54)49-43(51)56)66-38(33)26-64-70(60,61)68-71(62,63)67-69(57,58)59/h19-20,22-23,25,27,33,38,40H,6-18,21,24,26H2,1-5H3,(H7-,45,46,48,49,53,54,55,56,57,58,59,60,61,62,63)/p+1/t27?,33-,38+,40+/m0/s1
InChIKeyQPJPRNRNFUODLG-QJHNKDIBSA-O
MW1053.96 g/mol
LogP1.77
Rot. Bonds21

About [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

[[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (PubChem CID 100940177) has the molecular formula C44H64N8O16P3+ and a molecular weight of 1053.96 g/mol. Its IUPAC name is [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.

Molecular Properties

Compound Name[[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
PubChem CID100940177
Molecular FormulaC44H64N8O16P3+
Molecular Weight1053.96 g/mol
Exact Mass1053.36
IUPAC Name[[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
SMILESCCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCCCCCCNC(=O)N[C@H]1C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]1COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)CCC2
InChIInChI=1S/C44H63N8O16P3/c1-6-52-35-23-37-32(20-30(35)27(2)24-44(52,4)5)47-31-19-29-13-11-17-50(34(29)22-36(31)65-37)18-12-14-39(53)45-15-9-7-8-10-16-46-42(55)48-33-21-40(51-25-28(3)41(54)49-43(51)56)66-38(33)26-64-70(60,61)68-71(62,63)67-69(57,58)59/h19-20,22-23,25,27,33,38,40H,6-18,21,24,26H2,1-5H3,(H7-,45,46,48,49,53,54,55,56,57,58,59,60,61,62,63)/p+1/t27?,33-,38+,40+/m0/s1
InChIKeyQPJPRNRNFUODLG-QJHNKDIBSA-O
XLogP1.77
TPSA333.96 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.96
LogP ≤ 51.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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'}

Analyze [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The IUPAC name of [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (CID 100940177) is [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid.
What is the SMILES notation for [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The canonical SMILES for [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is CCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCCCCCCNC(=O)N[C@H]1C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]1COP(=O)(O)O[P+]([O-])(O)O[P+]([O-])(O)O)CCC2.
What is the InChIKey of [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The InChIKey is QPJPRNRNFUODLG-QJHNKDIBSA-O. The full InChI is InChI=1S/C44H63N8O16P3/c1-6-52-35-23-37-32(20-30(35)27(2)24-44(52,4)5)47-31-19-29-13-11-17-50(34(29)22-36(31)65-37)18-12-14-39(53)45-15-9-7-8-10-16-46-42(55)48-33-21-40(51-25-28(3)41(54)49-43(51)56)66-38(33)26-64-70(60,61)68-71(62,63)67-69(57,58)59/h19-20,22-23,25,27,33,38,40H,6-18,21,24,26H2,1-5H3,(H7-,45,46,48,49,53,54,55,56,57,58,59,60,61,62,63)/p+1/t27?,33-,38+,40+/m0/s1.
What are the key properties of [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
[[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid has a molecular weight of 1053.96 g/mol, XLogP of 1.77, 21 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3S,5R)-3-[6-[4-(20-ethyl-17,19,19-trimethyl-2-oxa-13,20-diaza-6-azoniapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-6-yl)butanoylamino]hexylcarbamoylamino]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is sourced from PubChem (CID 100940177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).