(5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

C70H86F3N13O12S2 — CID 167256869

About (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide

(5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (PubChem CID 167256869) has the molecular formula C70H86F3N13O12S2 and a molecular weight of 1422.66 g/mol. Its IUPAC name is (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• PubChem CID: 167256869
• Molecular Formula: C70H86F3N13O12S2
• Molecular Weight: 1422.66 g/mol
• Exact Mass: 1421.59
• IUPAC Name: (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide
• SMILES: C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@](C)([C@@H](C)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
• InChI: InChI=1S/C70H86F3N13O12S2/c1-38-61(91)80-54(27-43-32-76-51-18-14-45(71)29-49(43)51)63(93)81-56(28-44-33-77-52-19-15-46(72)30-50(44)52)65(95)85-34-47(73)31-58(85)64(94)84-70(4,39(2)87)68(98)82-55(26-40-12-16-48(88)17-13-40)66(96)86-23-8-21-69(86,3)67(97)83-57(60(75)90)37-100-36-42-10-7-9-41(25-42)35-99-24-20-59(89)79-53(62(92)78-38)11-5-6-22-74/h7,9-10,12-19,25,29-30,32-33,38-39,47,53-58,76-77,87-88H,5-6,8,11,20-24,26-28,31,34-37,74H2,1-4H3,(H2,75,90)(H,78,92)(H,79,89)(H,80,91)(H,81,93)(H,82,98)(H,83,97)(H,84,94)/t38-,39-,47+,53+,54+,55+,56+,57+,58+,69+,70+/m1/s1
• InChIKey: KFPYKAMGJPBVKQ-WHOKPALQSA-N
• XLogP: 3.35
• TPSA: 385.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1422.66
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide (CID 167256869) is (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[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,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is C[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@](C)([C@@H](C)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O.

What is the InChIKey of (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

The InChIKey is KFPYKAMGJPBVKQ-WHOKPALQSA-N. The full InChI is InChI=1S/C70H86F3N13O12S2/c1-38-61(91)80-54(27-43-32-76-51-18-14-45(71)29-49(43)51)63(93)81-56(28-44-33-77-52-19-15-46(72)30-50(44)52)65(95)85-34-47(73)31-58(85)64(94)84-70(4,39(2)87)68(98)82-55(26-40-12-16-48(88)17-13-40)66(96)86-23-8-21-69(86,3)67(97)83-57(60(75)90)37-100-36-42-10-7-9-41(25-42)35-99-24-20-59(89)79-53(62(92)78-38)11-5-6-22-74/h7,9-10,12-19,25,29-30,32-33,38-39,47,53-58,76-77,87-88H,5-6,8,11,20-24,26-28,31,34-37,74H2,1-4H3,(H2,75,90)(H,78,92)(H,79,89)(H,80,91)(H,81,93)(H,82,98)(H,83,97)(H,84,94)/t38-,39-,47+,53+,54+,55+,56+,57+,58+,69+,70+/m1/s1.

What are the key properties of (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide?

(5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide has a molecular weight of 1422.66 g/mol, XLogP of 3.35, 12 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17S,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-22-fluoro-26,29-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,17,32-trimethyl-7,13,16,19,25,28,31,34,37-nonaoxo-3,40-dithia-6,12,15,18,24,27,30,33,36-nonazatetracyclo[40.3.1.08,12.020,24]hexatetraconta-1(45),42(46),43-triene-5-carboxamide is sourced from PubChem (CID 167256869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).