(5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone

C77H101FN12O6S2 — CID 169069866

About (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone

(5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone (PubChem CID 169069866) has the molecular formula C77H101FN12O6S2 and a molecular weight of 1373.86 g/mol. Its IUPAC name is (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone.

Molecular Properties

• Compound Name: (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone
• PubChem CID: 169069866
• Molecular Formula: C77H101FN12O6S2
• Molecular Weight: 1373.86 g/mol
• Exact Mass: 1372.74
• IUPAC Name: (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone
• SMILES: C=C1CNC(=O)[C@H](CCCCC)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=C)N)NC(=C)[C@]2(C)CCCN2C(=C)[C@H](Cc2ccc(C)cc2)NC(=C)[C@H]([C@H](C)OC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(C)cc23)N1
• InChI: InChI=1S/C77H101FN12O6S2/c1-12-13-14-20-65-73(92)82-41-49(4)83-67(38-58-42-80-63-28-24-48(3)35-61(58)63)74(93)87-68(39-59-43-81-64-29-27-60(78)40-62(59)64)76(95)89-32-16-21-70(89)75(94)88-72(53(8)96-11)51(6)84-66(37-55-25-22-47(2)23-26-55)52(7)90-33-17-31-77(90,10)54(9)85-69(50(5)79)46-98-45-57-19-15-18-56(36-57)44-97-34-30-71(91)86-65/h15,18-19,22-29,35-36,40,42-43,53,65-70,72,80-81,83-85H,4-7,9,12-14,16-17,20-21,30-34,37-39,41,44-46,79H2,1-3,8,10-11H3,(H,82,92)(H,86,91)(H,87,93)(H,88,94)/t53-,65-,66-,67-,68-,69-,70-,72+,77-/m0/s1
• InChIKey: YBQAGYNNPUEYEQ-IRJODEJNSA-N
• XLogP: 10.44
• TPSA: 242.87 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1373.86
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone?

The IUPAC name of (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone (CID 169069866) is (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone.

What is the SMILES notation for (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone?

The canonical SMILES for (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone is C=C1CNC(=O)[C@H](CCCCC)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=C)N)NC(=C)[C@]2(C)CCCN2C(=C)[C@H](Cc2ccc(C)cc2)NC(=C)[C@H]([C@H](C)OC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(C)cc23)N1.

What is the InChIKey of (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone?

The InChIKey is YBQAGYNNPUEYEQ-IRJODEJNSA-N. The full InChI is InChI=1S/C77H101FN12O6S2/c1-12-13-14-20-65-73(92)82-41-49(4)83-67(38-58-42-80-63-28-24-48(3)35-61(58)63)74(93)87-68(39-59-43-81-64-29-27-60(78)40-62(59)64)76(95)89-32-16-21-70(89)75(94)88-72(53(8)96-11)51(6)84-66(37-55-25-22-47(2)23-26-55)52(7)90-33-17-31-77(90,10)54(9)85-69(50(5)79)46-98-45-57-19-15-18-56(36-57)44-97-34-30-71(91)86-65/h15,18-19,22-29,35-36,40,42-43,53,65-70,72,80-81,83-85H,4-7,9,12-14,16-17,20-21,30-34,37-39,41,44-46,79H2,1-3,8,10-11H3,(H,82,92)(H,86,91)(H,87,93)(H,88,94)/t53-,65-,66-,67-,68-,69-,70-,72+,77-/m0/s1.

What are the key properties of (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone?

(5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone has a molecular weight of 1373.86 g/mol, XLogP of 10.44, 13 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,14S,17R,20S,26S,29S,35S)-5-(1-aminoethenyl)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1S)-1-methoxyethyl]-8-methyl-7,13,16,31-tetramethylidene-29-[(5-methyl-1H-indol-3-yl)methyl]-14-[(4-methylphenyl)methyl]-35-pentyl-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-19,25,28,34,37-pentone is sourced from PubChem (CID 169069866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).