7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane

C83H124Cl2N7O23P3 — CID 167644887

IUPAC7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane
SMILES[2H]OCCOCCOCCOCCOCCOP(=O)(OCCC#N)OCCOCCOCCOCCOCCOP(OCCC#N)N(C(C)C)C(C)C.[3H]C.[C-]#[N+]CCOP(CC)OCC(CO)CCCCNC(=O)c1cc(Cl)c2c(c1Cl)C(=O)OC21c2cc3c(cc2Oc2c1cc1c4c2CCCN4C(C)(C)C=C1C)N(C(C)=O)C(C)(C)C=C3C
InChIInChI=1S/C50H57Cl2N4O8P.C32H63N3O15P2.CH4/c1-10-65(61-19-17-53-9)62-27-31(26-57)14-11-12-16-54-46(59)35-22-38(51)42-41(43(35)52)47(60)64-50(42)36-20-33-28(2)25-49(7,8)56(30(4)58)39(33)23-40(36)63-45-32-15-13-18-55-44(32)34(21-37(45)50)29(3)24-48(55,5)6;1-31(2)35(32(3)4)51(46-10-5-7-33)47-28-25-43-22-19-40-17-18-42-21-24-45-27-30-50-52(37,48-11-6-8-34)49-29-26-44-23-20-41-16-15-39-14-13-38-12-9-36;/h20-25,31,57H,10-19,26-27H2,1-8H3,(H,54,59);31-32,36H,5-6,9-30H2,1-4H3;1H4/i;36D;1T
InChIKeyPSLKJLWUIKIOLC-BFTAEAAZSA-N
MW1754.77 g/mol
LogP14.96
Rot. Bonds56

About 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane

7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane (PubChem CID 167644887) has the molecular formula C83H124Cl2N7O23P3 and a molecular weight of 1754.77 g/mol. Its IUPAC name is 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane.

Molecular Properties

Compound Name7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane
PubChem CID167644887
Molecular FormulaC83H124Cl2N7O23P3
Molecular Weight1754.77 g/mol
Exact Mass1752.75
IUPAC Name7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane
SMILES[2H]OCCOCCOCCOCCOCCOP(=O)(OCCC#N)OCCOCCOCCOCCOCCOP(OCCC#N)N(C(C)C)C(C)C.[3H]C.[C-]#[N+]CCOP(CC)OCC(CO)CCCCNC(=O)c1cc(Cl)c2c(c1Cl)C(=O)OC21c2cc3c(cc2Oc2c1cc1c4c2CCCN4C(C)(C)C=C1C)N(C(C)=O)C(C)(C)C=C3C
InChIInChI=1S/C50H57Cl2N4O8P.C32H63N3O15P2.CH4/c1-10-65(61-19-17-53-9)62-27-31(26-57)14-11-12-16-54-46(59)35-22-38(51)42-41(43(35)52)47(60)64-50(42)36-20-33-28(2)25-49(7,8)56(30(4)58)39(33)23-40(36)63-45-32-15-13-18-55-44(32)34(21-37(45)50)29(3)24-48(55,5)6;1-31(2)35(32(3)4)51(46-10-5-7-33)47-28-25-43-22-19-40-17-18-42-21-24-45-27-30-50-52(37,48-11-6-8-34)49-29-26-44-23-20-41-16-15-39-14-13-38-12-9-36;/h20-25,31,57H,10-19,26-27H2,1-8H3,(H,54,59);31-32,36H,5-6,9-30H2,1-4H3;1H4/i;36D;1T
InChIKeyPSLKJLWUIKIOLC-BFTAEAAZSA-N
XLogP14.96
TPSA339.34 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds56
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.77
LogP ≤ 514.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane?
The IUPAC name of 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane (CID 167644887) is 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane.
What is the SMILES notation for 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane?
The canonical SMILES for 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane is [2H]OCCOCCOCCOCCOCCOP(=O)(OCCC#N)OCCOCCOCCOCCOCCOP(OCCC#N)N(C(C)C)C(C)C.[3H]C.[C-]#[N+]CCOP(CC)OCC(CO)CCCCNC(=O)c1cc(Cl)c2c(c1Cl)C(=O)OC21c2cc3c(cc2Oc2c1cc1c4c2CCCN4C(C)(C)C=C1C)N(C(C)=O)C(C)(C)C=C3C.
What is the InChIKey of 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane?
The InChIKey is PSLKJLWUIKIOLC-BFTAEAAZSA-N. The full InChI is InChI=1S/C50H57Cl2N4O8P.C32H63N3O15P2.CH4/c1-10-65(61-19-17-53-9)62-27-31(26-57)14-11-12-16-54-46(59)35-22-38(51)42-41(43(35)52)47(60)64-50(42)36-20-33-28(2)25-49(7,8)56(30(4)58)39(33)23-40(36)63-45-32-15-13-18-55-44(32)34(21-37(45)50)29(3)24-48(55,5)6;1-31(2)35(32(3)4)51(46-10-5-7-33)47-28-25-43-22-19-40-17-18-42-21-24-45-27-30-50-52(37,48-11-6-8-34)49-29-26-44-23-20-41-16-15-39-14-13-38-12-9-36;/h20-25,31,57H,10-19,26-27H2,1-8H3,(H,54,59);31-32,36H,5-6,9-30H2,1-4H3;1H4/i;36D;1T.
What are the key properties of 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane?
7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane has a molecular weight of 1754.77 g/mol, XLogP of 14.96, 56 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-acetyl-4,7-dichloro-N-[5-[[ethyl(2-isocyanoethoxy)phosphanyl]oxymethyl]-6-hydroxyhexyl]-8',8',10',18',20',20'-hexamethyl-3-oxospiro[2-benzofuran-1,14'-3-oxa-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,9,11,16,18-octaene]-5-carboxamide;2-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-cyanoethyl 2-[2-[2-[2-(2-deuteriooxyethoxy)ethoxy]ethoxy]ethoxy]ethyl phosphate;tritiomethane is sourced from PubChem (CID 167644887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).