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

C50H73N7O16P3+ — CID 101077622

About [[[(2S,3S,5R)-3-[(Z)-7-[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]hexylamino]-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-[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]hexylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (PubChem CID 101077622) has the molecular formula C50H73N7O16P3+ and a molecular weight of 1121.09 g/mol. Its IUPAC name is [[[(2S,3S,5R)-3-[(Z)-7-[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]hexylamino]-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-[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]hexylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
• PubChem CID: 101077622
• Molecular Formula: C50H73N7O16P3+
• Molecular Weight: 1121.09 g/mol
• Exact Mass: 1120.43
• IUPAC Name: [[[(2S,3S,5R)-3-[(Z)-7-[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]hexylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid
• SMILES: CCN1c2cc3c(cc2C(C)CC1(C)C)N=c1cc2c(cc1O3)=[N+](CCCC(=O)NCCCCCCNC(=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
• InChI: InChI=1S/C50H72N7O16P3/c1-6-57-41-29-43-39(27-37(41)33(2)30-50(57,4)5)53-38-25-35-18-15-23-55(40(35)28-42(38)70-43)24-16-20-46(59)52-22-14-10-9-13-21-51-45(58)19-12-8-7-11-17-36-26-47(56-31-34(3)48(60)54-49(56)61)71-44(36)32-69-75(65,66)73-76(67,68)72-74(62,63)64/h7,11,25,27-29,31,33,36,44,47H,6,8-10,12-24,26,30,32H2,1-5H3,(H6-,51,52,54,58,59,60,61,62,63,64,65,66,67,68)/p+1/b11-7-/t33?,36-,44+,47+/m0/s1
• InChIKey: OWUBNEKUSICPNS-XJZQPXJISA-O
• XLogP: 3.95
• TPSA: 321.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.09
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of [[[(2S,3S,5R)-3-[(Z)-7-[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]hexylamino]-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-[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]hexylamino]-7-oxohept-2-enyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxidophosphaniumyl]oxyphosphonic acid (CID 101077622) is [[[(2S,3S,5R)-3-[(Z)-7-[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]hexylamino]-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-[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]hexylamino]-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-[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]hexylamino]-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)NCCCCCCNC(=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-[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]hexylamino]-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 OWUBNEKUSICPNS-XJZQPXJISA-O. The full InChI is InChI=1S/C50H72N7O16P3/c1-6-57-41-29-43-39(27-37(41)33(2)30-50(57,4)5)53-38-25-35-18-15-23-55(40(35)28-42(38)70-43)24-16-20-46(59)52-22-14-10-9-13-21-51-45(58)19-12-8-7-11-17-36-26-47(56-31-34(3)48(60)54-49(56)61)71-44(36)32-69-75(65,66)73-76(67,68)72-74(62,63)64/h7,11,25,27-29,31,33,36,44,47H,6,8-10,12-24,26,30,32H2,1-5H3,(H6-,51,52,54,58,59,60,61,62,63,64,65,66,67,68)/p+1/b11-7-/t33?,36-,44+,47+/m0/s1.

What are the key properties of [[[(2S,3S,5R)-3-[(Z)-7-[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]hexylamino]-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-[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]hexylamino]-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 1121.09 g/mol, XLogP of 3.95, 26 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-[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]hexylamino]-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 101077622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).