N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C67H81F6N15O19S — CID 157209392

About N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157209392) has the molecular formula C67H81F6N15O19S and a molecular weight of 1546.53 g/mol. Its IUPAC name is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

• Compound Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• PubChem CID: 157209392
• Molecular Formula: C67H81F6N15O19S
• Molecular Weight: 1546.53 g/mol
• Exact Mass: 1545.55
• IUPAC Name: N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
• SMILES: COCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCN=C(N)N)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OCCN=C(N)N)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)cc4)s3)cc2)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C63H81N15O17S.C4F6O2/c1-31-29-78-51(52(31)85)57(90)70-28-39(80)26-42(71-53(86)36-7-11-38(12-8-36)59-76-75-58(96-59)37-9-5-34(6-10-37)35-13-15-41(16-14-35)94-23-22-93-3)54(87)72-48(32(2)79)60(91)77-30-40(81)27-43(77)55(88)73-49(56(89)74-50(61(78)92)45(83)18-19-68-62(64)65)46(84)24-33-4-17-44(82)47(25-33)95-21-20-69-63(66)67;5-3(6,7)1(11)2(12)4(8,9)10/h4-17,25,31-32,39-40,42-43,45-46,48-52,79-85H,18-24,26-30H2,1-3H3,(H,70,90)(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H4,64,65,68)(H4,66,67,69);/t31-,32+,39+,40+,42-,43-,45+,46+,48-,49-,50-,51-,52-;/m0./s1
• InChIKey: ARSIGWAIIDDSJS-AOKOLLSCSA-N
• XLogP: -2.22
• TPSA: 544.14 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.53
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The IUPAC name of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157209392) is N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

What is the SMILES notation for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The canonical SMILES for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is COCCOc1ccc(-c2ccc(-c3nnc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)[C@@H]6[C@@H](O)[C@@H](C)CN6C(=O)[C@H]([C@H](O)CCN=C(N)N)NC(=O)[C@H]([C@H](O)Cc6ccc(O)c(OCCN=C(N)N)c6)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H]([C@@H](C)O)NC5=O)cc4)s3)cc2)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F.

What is the InChIKey of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

The InChIKey is ARSIGWAIIDDSJS-AOKOLLSCSA-N. The full InChI is InChI=1S/C63H81N15O17S.C4F6O2/c1-31-29-78-51(52(31)85)57(90)70-28-39(80)26-42(71-53(86)36-7-11-38(12-8-36)59-76-75-58(96-59)37-9-5-34(6-10-37)35-13-15-41(16-14-35)94-23-22-93-3)54(87)72-48(32(2)79)60(91)77-30-40(81)27-43(77)55(88)73-49(56(89)74-50(61(78)92)45(83)18-19-68-62(64)65)46(84)24-33-4-17-44(82)47(25-33)95-21-20-69-63(66)67;5-3(6,7)1(11)2(12)4(8,9)10/h4-17,25,31-32,39-40,42-43,45-46,48-52,79-85H,18-24,26-30H2,1-3H3,(H,70,90)(H,71,86)(H,72,87)(H,73,88)(H,74,89)(H4,64,65,68)(H4,66,67,69);/t31-,32+,39+,40+,42-,43-,45+,46+,48-,49-,50-,51-,52-;/m0./s1.

What are the key properties of N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?

N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 1546.53 g/mol, XLogP of -2.22, 22 rotatable bonds, 16 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-6-[(1R)-2-[3-[2-(diaminomethylideneamino)ethoxy]-4-hydroxyphenyl]-1-hydroxyethyl]-3-[(1R)-3-(diaminomethylideneamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[5-[4-[4-(2-methoxyethoxy)phenyl]phenyl]-1,3,4-thiadiazol-2-yl]benzamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157209392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).