6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid

C53H62ClF3N3O8P — CID 153286028

IUPAC6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid
SMILESCC1=CC(C)(C)N2CCCc3c2c1cc1c3C(C)(C)c2c(cc3c4c2CCCN4C(C)(C)C=C3C)C12OC(=O)c1c(Cl)cc(P(=O)(OCCCCCC(=O)O)OCCCCNC(=O)C(F)(F)F)cc12
InChIInChI=1S/C53H62ClF3N3O8P/c1-30-28-49(3,4)59-20-14-16-33-43-38(26-35(30)45(33)59)52(39-27-36-31(2)29-50(5,6)60-21-15-17-34(46(36)60)44(39)51(43,7)8)37-24-32(25-40(54)42(37)47(63)68-52)69(65,66-22-12-9-10-18-41(61)62)67-23-13-11-19-58-48(64)53(55,56)57/h24-29H,9-23H2,1-8H3,(H,58,64)(H,61,62)
InChIKeyIWLBRPAMNUJBQM-UHFFFAOYSA-N
MW992.51 g/mol
LogP11.29
Rot. Bonds14

About 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid

6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid (PubChem CID 153286028) has the molecular formula C53H62ClF3N3O8P and a molecular weight of 992.51 g/mol. Its IUPAC name is 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid.

Molecular Properties

Compound Name6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid
PubChem CID153286028
Molecular FormulaC53H62ClF3N3O8P
Molecular Weight992.51 g/mol
Exact Mass991.39
IUPAC Name6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid
SMILESCC1=CC(C)(C)N2CCCc3c2c1cc1c3C(C)(C)c2c(cc3c4c2CCCN4C(C)(C)C=C3C)C12OC(=O)c1c(Cl)cc(P(=O)(OCCCCCC(=O)O)OCCCCNC(=O)C(F)(F)F)cc12
InChIInChI=1S/C53H62ClF3N3O8P/c1-30-28-49(3,4)59-20-14-16-33-43-38(26-35(30)45(33)59)52(39-27-36-31(2)29-50(5,6)60-21-15-17-34(46(36)60)44(39)51(43,7)8)37-24-32(25-40(54)42(37)47(63)68-52)69(65,66-22-12-9-10-18-41(61)62)67-23-13-11-19-58-48(64)53(55,56)57/h24-29H,9-23H2,1-8H3,(H,58,64)(H,61,62)
InChIKeyIWLBRPAMNUJBQM-UHFFFAOYSA-N
XLogP11.29
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.51
LogP ≤ 511.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid?
The IUPAC name of 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid (CID 153286028) is 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid.
What is the SMILES notation for 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid?
The canonical SMILES for 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid is CC1=CC(C)(C)N2CCCc3c2c1cc1c3C(C)(C)c2c(cc3c4c2CCCN4C(C)(C)C=C3C)C12OC(=O)c1c(Cl)cc(P(=O)(OCCCCCC(=O)O)OCCCCNC(=O)C(F)(F)F)cc12.
What is the InChIKey of 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid?
The InChIKey is IWLBRPAMNUJBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62ClF3N3O8P/c1-30-28-49(3,4)59-20-14-16-33-43-38(26-35(30)45(33)59)52(39-27-36-31(2)29-50(5,6)60-21-15-17-34(46(36)60)44(39)51(43,7)8)37-24-32(25-40(54)42(37)47(63)68-52)69(65,66-22-12-9-10-18-41(61)62)67-23-13-11-19-58-48(64)53(55,56)57/h24-29H,9-23H2,1-8H3,(H,58,64)(H,61,62).
What are the key properties of 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid?
6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid has a molecular weight of 992.51 g/mol, XLogP of 11.29, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-chloro-3',3',10',10',12',20',22',22'-octamethyl-1-oxospiro[2-benzofuran-3,16'-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),11,13,18,20-octaene]-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxyhexanoic acid is sourced from PubChem (CID 153286028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).