(2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate

C59H61ClF8N3O8P — CID 166927603

IUPAC(2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate
SMILESCC1=CC(C)(C)N2CCCc3c2c1cc1c3C(C)(C)c2c(cc3c4c2CCCN4C(C)(C)C=C3C)C12OC(=O)c1c(Cl)cc(P(=O)(OCCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)OCCCCNC(=O)C(F)(F)F)cc12
InChIInChI=1S/C59H61ClF8N3O8P/c1-30-28-55(3,4)70-20-14-16-33-43-38(26-35(30)50(33)70)58(39-27-36-31(2)29-56(5,6)71-21-15-17-34(51(36)71)44(39)57(43,7)8)37-24-32(25-40(60)42(37)53(73)79-58)80(75,77-23-13-11-19-69-54(74)59(66,67)68)76-22-12-9-10-18-41(72)78-52-48(64)46(62)45(61)47(63)49(52)65/h24-29H,9-23H2,1-8H3,(H,69,74)
InChIKeyDNUAGGBKYOTCLO-UHFFFAOYSA-N
MW1158.56 g/mol
LogP13.51
Rot. Bonds15

About (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate

(2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate (PubChem CID 166927603) has the molecular formula C59H61ClF8N3O8P and a molecular weight of 1158.56 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate
PubChem CID166927603
Molecular FormulaC59H61ClF8N3O8P
Molecular Weight1158.56 g/mol
Exact Mass1157.38
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate
SMILESCC1=CC(C)(C)N2CCCc3c2c1cc1c3C(C)(C)c2c(cc3c4c2CCCN4C(C)(C)C=C3C)C12OC(=O)c1c(Cl)cc(P(=O)(OCCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)OCCCCNC(=O)C(F)(F)F)cc12
InChIInChI=1S/C59H61ClF8N3O8P/c1-30-28-55(3,4)70-20-14-16-33-43-38(26-35(30)50(33)70)58(39-27-36-31(2)29-56(5,6)71-21-15-17-34(51(36)71)44(39)57(43,7)8)37-24-32(25-40(60)42(37)53(73)79-58)80(75,77-23-13-11-19-69-54(74)59(66,67)68)76-22-12-9-10-18-41(72)78-52-48(64)46(62)45(61)47(63)49(52)65/h24-29H,9-23H2,1-8H3,(H,69,74)
InChIKeyDNUAGGBKYOTCLO-UHFFFAOYSA-N
XLogP13.51
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.56
LogP ≤ 513.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate with MolForge

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Related Compounds

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
[6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 59205880
N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide
CID 58703924
2-[4,6,7-trichloro-10',10',22',22'-tetramethyl-1-oxo-12',20'-bis(sulfomethyl)spiro[2-benzofuran-3,16'-3-oxa-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]sulfanylacetic acid
CID 168817684
3-[5-[6-methoxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3,3-dimethyl-2-methylideneindol-1-yl]propane-1-sulfonic acid
CID 58703930
N-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexyl]-7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carboxamide
CID 88564358
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
methyl 6-[(3-chlorobenzoyl)amino]hexanoate
CID 43404554
9-(2-methoxyethyl)-N-[5-[(2,2,2-trifluoroacetyl)amino]pentyl]-5,6,7,8-tetrahydrocarbazole-3-carboxamide
CID 21302855
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571
(2,3,4,5,6-pentafluorophenyl) 6-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]hexanoate
CID 142252265

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate (CID 166927603) is (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate is CC1=CC(C)(C)N2CCCc3c2c1cc1c3C(C)(C)c2c(cc3c4c2CCCN4C(C)(C)C=C3C)C12OC(=O)c1c(Cl)cc(P(=O)(OCCCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)OCCCCNC(=O)C(F)(F)F)cc12.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate?
The InChIKey is DNUAGGBKYOTCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H61ClF8N3O8P/c1-30-28-55(3,4)70-20-14-16-33-43-38(26-35(30)50(33)70)58(39-27-36-31(2)29-56(5,6)71-21-15-17-34(51(36)71)44(39)57(43,7)8)37-24-32(25-40(60)42(37)53(73)79-58)80(75,77-23-13-11-19-69-54(74)59(66,67)68)76-22-12-9-10-18-41(72)78-52-48(64)46(62)45(61)47(63)49(52)65/h24-29H,9-23H2,1-8H3,(H,69,74).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate?
(2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate has a molecular weight of 1158.56 g/mol, XLogP of 13.51, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 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]oxyhexanoate is sourced from PubChem (CID 166927603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).