[[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

C46H65N7O16P3+ — CID 101077621

IUPAC[[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-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)NCCNC(=O)CCC/C=C\C[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/C46H64N7O16P3/c1-6-53-37-25-39-35(23-33(37)29(2)26-46(53,4)5)49-34-21-31-14-11-19-51(36(31)24-38(34)66-39)20-12-16-42(55)48-18-17-47-41(54)15-10-8-7-9-13-32-22-43(52-27-30(3)44(56)50-45(52)57)67-40(32)28-65-71(61,62)69-72(63,64)68-70(58,59)60/h7,9,21,23-25,27,29,32,40,43H,6,8,10-20,22,26,28H2,1-5H3,(H6-,47,48,50,54,55,56,57,58,59,60,61,62,63,64)/p+1/b9-7-/t29?,32-,40+,43+/m0/s1
InChIKeyDOGCCZQRBFHTNB-HTFPWRMCSA-O
MW1064.98 g/mol
LogP2.39
Rot. Bonds22

About [[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid

[[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (PubChem CID 101077621) has the molecular formula C46H65N7O16P3+ and a molecular weight of 1064.98 g/mol. Its IUPAC name is [[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-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-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
PubChem CID101077621
Molecular FormulaC46H65N7O16P3+
Molecular Weight1064.98 g/mol
Exact Mass1064.37
IUPAC Name[[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-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)NCCNC(=O)CCC/C=C\C[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/C46H64N7O16P3/c1-6-53-37-25-39-35(23-33(37)29(2)26-46(53,4)5)49-34-21-31-14-11-19-51(36(31)24-38(34)66-39)20-12-16-42(55)48-18-17-47-41(54)15-10-8-7-9-13-32-22-43(52-27-30(3)44(56)50-45(52)57)67-40(32)28-65-71(61,62)69-72(63,64)68-70(58,59)60/h7,9,21,23-25,27,29,32,40,43H,6,8,10-20,22,26,28H2,1-5H3,(H6-,47,48,50,54,55,56,57,58,59,60,61,62,63,64)/p+1/b9-7-/t29?,32-,40+,43+/m0/s1
InChIKeyDOGCCZQRBFHTNB-HTFPWRMCSA-O
XLogP2.39
TPSA321.93 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001064.98
LogP ≤ 52.39
H-Bond Donors ≤ 57
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-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-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-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-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (CID 101077621) is [[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-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-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-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-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-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)NCCNC(=O)CCC/C=C\C[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-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
The InChIKey is DOGCCZQRBFHTNB-HTFPWRMCSA-O. The full InChI is InChI=1S/C46H64N7O16P3/c1-6-53-37-25-39-35(23-33(37)29(2)26-46(53,4)5)49-34-21-31-14-11-19-51(36(31)24-38(34)66-39)20-12-16-42(55)48-18-17-47-41(54)15-10-8-7-9-13-32-22-43(52-27-30(3)44(56)50-45(52)57)67-40(32)28-65-71(61,62)69-72(63,64)68-70(58,59)60/h7,9,21,23-25,27,29,32,40,43H,6,8,10-20,22,26,28H2,1-5H3,(H6-,47,48,50,54,55,56,57,58,59,60,61,62,63,64)/p+1/b9-7-/t29?,32-,40+,43+/m0/s1.
What are the key properties of [[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid?
[[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid has a molecular weight of 1064.98 g/mol, XLogP of 2.39, 22 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[[(2S,3S,5R)-3-[(Z)-7-[2-[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]ethylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid is sourced from PubChem (CID 101077621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).