13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane

C64H54F4N6O13 — CID 157135749

About 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane

13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane (PubChem CID 157135749) has the molecular formula C64H54F4N6O13 and a molecular weight of 1191.16 g/mol. Its IUPAC name is 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane.

Molecular Properties

• Compound Name: 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane
• PubChem CID: 157135749
• Molecular Formula: C64H54F4N6O13
• Molecular Weight: 1191.16 g/mol
• Exact Mass: 1190.37
• IUPAC Name: 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane
• SMILES: C.CC(C)(C)c1ccc(CN2C(=O)c3c(c4c5cc(F)ccc5n([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4[nH]c5ccc(F)cc5c34)C2=O)cc1.O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O
• InChI: InChI=1S/C37H33F2N3O7.C26H17F2N3O6.CH4/c1-37(2,3)17-6-4-16(5-7-17)14-41-34(47)27-25-20-12-18(38)8-10-22(20)40-29(25)30-26(28(27)35(41)48)21-13-19(39)9-11-23(21)42(30)36-33(46)32(45)31(44)24(15-43)49-36;27-8-1-3-12-10(5-8)15-17-18(25(35)30-24(17)34)16-11-6-9(28)2-4-13(11)31(20(16)19(15)29-12)26-22(33)23-21(32)14(37-26)7-36-23;/h4-13,24,31-33,36,40,43-46H,14-15H2,1-3H3;1-6,14,21-23,26,29,32-33H,7H2,(H,30,34,35);1H4/t24-,31-,32+,33-,36-;14-,21+,22-,23+,26-;/m11./s1
• InChIKey: AJPFHBQOEQPOIU-DWKLUFESSA-N
• XLogP: 8.02
• TPSA: 274.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1191.16
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane?

The IUPAC name of 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane (CID 157135749) is 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane.

What is the SMILES notation for 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane?

The canonical SMILES for 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane is C.CC(C)(C)c1ccc(CN2C(=O)c3c(c4c5cc(F)ccc5n([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4[nH]c5ccc(F)cc5c34)C2=O)cc1.O=C1NC(=O)c2c1c1c3cc(F)ccc3[nH]c1c1c2c2cc(F)ccc2n1[C@@H]1O[C@@H]2CO[C@H]([C@H]1O)[C@H]2O.

What is the InChIKey of 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane?

The InChIKey is AJPFHBQOEQPOIU-DWKLUFESSA-N. The full InChI is InChI=1S/C37H33F2N3O7.C26H17F2N3O6.CH4/c1-37(2,3)17-6-4-16(5-7-17)14-41-34(47)27-25-20-12-18(38)8-10-22(20)40-29(25)30-26(28(27)35(41)48)21-13-19(39)9-11-23(21)42(30)36-33(46)32(45)31(44)24(15-43)49-36;27-8-1-3-12-10(5-8)15-17-18(25(35)30-24(17)34)16-11-6-9(28)2-4-13(11)31(20(16)19(15)29-12)26-22(33)23-21(32)14(37-26)7-36-23;/h4-13,24,31-33,36,40,43-46H,14-15H2,1-3H3;1-6,14,21-23,26,29,32-33H,7H2,(H,30,34,35);1H4/t24-,31-,32+,33-,36-;14-,21+,22-,23+,26-;/m11./s1.

What are the key properties of 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane?

13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane has a molecular weight of 1191.16 g/mol, XLogP of 8.02, 5 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(4-tert-butylphenyl)methyl]-7,19-difluoro-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;3-[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]-7,19-difluoro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione;methane is sourced from PubChem (CID 157135749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).