(8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone

C68H87FN12O12S2 — CID 167256851

About (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone

(8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone (PubChem CID 167256851) has the molecular formula C68H87FN12O12S2 and a molecular weight of 1347.65 g/mol. Its IUPAC name is (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone.

Molecular Properties

• Compound Name: (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone
• PubChem CID: 167256851
• Molecular Formula: C68H87FN12O12S2
• Molecular Weight: 1347.65 g/mol
• Exact Mass: 1346.60
• IUPAC Name: (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone
• SMILES: COc1ccc(C[C@@H]2NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@H](Cc3c[nH]c4c3CC=C4)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C68H87FN12O12S2/c1-39-60(85)76-54(30-45-35-73-52-20-17-46(69)32-50(45)52)62(87)77-56(31-44-34-72-51-14-8-12-49(44)51)65(90)80-36-47(83)33-57(80)63(88)79-59(40(2)82)64(89)78-55(29-41-15-18-48(93-4)19-16-41)66(91)81-25-9-22-68(81,3)67(92)71-24-27-95-38-43-11-7-10-42(28-43)37-94-26-21-58(84)75-53(61(86)74-39)13-5-6-23-70/h7-8,10-11,14-20,28,32,34-35,39-40,47,53-57,59,72-73,82-83H,5-6,9,12-13,21-27,29-31,33,36-38,70H2,1-4H3,(H,71,92)(H,74,86)(H,75,84)(H,76,85)(H,77,87)(H,78,89)(H,79,88)/t39-,40+,47+,53+,54+,55+,56+,57+,59-,68+/m1/s1
• InChIKey: QKAJAHSYMHVBMY-CCMVRJBFSA-N
• XLogP: 2.71
• TPSA: 351.61 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1347.65
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	12
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 (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone?

The IUPAC name of (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone (CID 167256851) is (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone.

What is the SMILES notation for (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone?

The canonical SMILES for (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone is COc1ccc(C[C@@H]2NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@@H]3C[C@H](O)CN3C(=O)[C@H](Cc3c[nH]c4c3CC=C4)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone?

The InChIKey is QKAJAHSYMHVBMY-CCMVRJBFSA-N. The full InChI is InChI=1S/C68H87FN12O12S2/c1-39-60(85)76-54(30-45-35-73-52-20-17-46(69)32-50(45)52)62(87)77-56(31-44-34-72-51-14-8-12-49(44)51)65(90)80-36-47(83)33-57(80)63(88)79-59(40(2)82)64(89)78-55(29-41-15-18-48(93-4)19-16-41)66(91)81-25-9-22-68(81,3)67(92)71-24-27-95-38-43-11-7-10-42(28-43)37-94-26-21-58(84)75-53(61(86)74-39)13-5-6-23-70/h7-8,10-11,14-20,28,32,34-35,39-40,47,53-57,59,72-73,82-83H,5-6,9,12-13,21-27,29-31,33,36-38,70H2,1-4H3,(H,71,92)(H,74,86)(H,75,84)(H,76,85)(H,77,87)(H,78,89)(H,79,88)/t39-,40+,47+,53+,54+,55+,56+,57+,59-,68+/m1/s1.

What are the key properties of (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone?

(8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone has a molecular weight of 1347.65 g/mol, XLogP of 2.71, 12 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,14S,17R,20S,22S,26S,29S,32R,35S)-35-(4-aminobutyl)-26-(1,4-dihydrocyclopenta[b]pyrrol-3-ylmethyl)-29-[(5-fluoro-1H-indol-3-yl)methyl]-22-hydroxy-17-[(1S)-1-hydroxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32-dimethyl-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-7,13,16,19,25,28,31,34,37-nonone is sourced from PubChem (CID 167256851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).