(5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

C73H91F2N11O13S2 — CID 157143689

About (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

(5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (PubChem CID 157143689) has the molecular formula C73H91F2N11O13S2 and a molecular weight of 1432.72 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• PubChem CID: 157143689
• Molecular Formula: C73H91F2N11O13S2
• Molecular Weight: 1432.72 g/mol
• Exact Mass: 1431.62
• IUPAC Name: (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CCc4ccc(F)cc43)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cc(cc(OC)c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C73H91F2N11O13S2/c1-41-62(88)34-48(32-49-37-78-56-21-18-51(75)36-55(49)56)66(91)81-59(33-47-15-14-46-16-17-50(74)35-54(46)47)70(95)85-25-8-11-61(85)68(93)84-64(42(2)87)69(94)82-58(31-43-12-19-52(98-4)20-13-43)71(96)86-26-9-23-73(86,3)72(97)83-60(65(77)90)40-101-39-45-28-44(29-53(30-45)99-5)38-100-27-22-63(89)80-57(67(92)79-41)10-6-7-24-76/h12-13,15-21,28-30,35-37,41-42,48,57-61,64,78,87H,6-11,14,22-27,31-34,38-40,76H2,1-5H3,(H2,77,90)(H,79,92)(H,80,89)(H,81,91)(H,82,94)(H,83,97)(H,84,93)/t41-,42-,48-,57+,58+,59+,60+,61+,64+,73+/m1/s1
• InChIKey: AKLWIBDOQBEYLU-JEBLRURXSA-N
• XLogP: 4.72
• TPSA: 355.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.72
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The IUPAC name of (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (CID 157143689) is (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide.

What is the SMILES notation for (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The canonical SMILES for (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC3=CCc4ccc(F)cc43)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cc(cc(OC)c3)CSC[C@@H](C(N)=O)NC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The InChIKey is AKLWIBDOQBEYLU-JEBLRURXSA-N. The full InChI is InChI=1S/C73H91F2N11O13S2/c1-41-62(88)34-48(32-49-37-78-56-21-18-51(75)36-55(49)56)66(91)81-59(33-47-15-14-46-16-17-50(74)35-54(46)47)70(95)85-25-8-11-61(85)68(93)84-64(42(2)87)69(94)82-58(31-43-12-19-52(98-4)20-13-43)71(96)86-26-9-23-73(86,3)72(97)83-60(65(77)90)40-101-39-45-28-44(29-53(30-45)99-5)38-100-27-22-63(89)80-57(67(92)79-41)10-6-7-24-76/h12-13,15-21,28-30,35-37,41-42,48,57-61,64,78,87H,6-11,14,22-27,31-34,38-40,76H2,1-5H3,(H2,77,90)(H,79,92)(H,80,89)(H,81,91)(H,82,94)(H,83,97)(H,84,93)/t41-,42-,48-,57+,58+,59+,60+,61+,64+,73+/m1/s1.

What are the key properties of (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

(5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide has a molecular weight of 1432.72 g/mol, XLogP of 4.72, 14 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17S,20S,26S,29R,32R,35S)-35-(4-aminobutyl)-26-[(6-fluoro-3H-inden-1-yl)methyl]-29-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-44-methoxy-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,33,36-octazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is sourced from PubChem (CID 157143689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).