(8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone

C68H89FN10O10S2 — CID 166739818

About (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone

(8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone (PubChem CID 166739818) has the molecular formula C68H89FN10O10S2 and a molecular weight of 1289.65 g/mol. Its IUPAC name is (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone.

Molecular Properties

• Compound Name: (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone
• PubChem CID: 166739818
• Molecular Formula: C68H89FN10O10S2
• Molecular Weight: 1289.65 g/mol
• Exact Mass: 1288.62
• IUPAC Name: (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone
• SMILES: CCCc1cccc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(OC)cc3)NC[C@H]([C@@H](C)OC)NC(=O)C3CCCN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)c1
• InChI: InChI=1S/C68H89FN10O10S2/c1-8-13-45-14-9-15-47(32-45)35-55-63(83)76-57(36-50-38-71-54-24-21-51(69)37-53(50)54)65(85)78-28-11-18-59(78)64(84)77-58(44(4)88-6)39-72-56(34-46-19-22-52(89-7)23-20-46)66(86)79-29-12-26-68(79,5)67(87)70-27-31-91-41-49-17-10-16-48(33-49)40-90-30-25-60(80)73-42(2)61(81)74-43(3)62(82)75-55/h9-10,14-17,19-24,32-33,37-38,42-44,55-59,71-72H,8,11-13,18,25-31,34-36,39-41H2,1-7H3,(H,70,87)(H,73,80)(H,74,81)(H,75,82)(H,76,83)(H,77,84)/t42-,43+,44+,55-,56-,57-,58+,59?,68-/m0/s1
• InChIKey: PFZWMIXLDRXRLI-BIHMEDDCSA-N
• XLogP: 5.81
• TPSA: 261.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1289.65
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone?

The IUPAC name of (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone (CID 166739818) is (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone.

What is the SMILES notation for (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone?

The canonical SMILES for (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone is CCCc1cccc(C[C@@H]2NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C(=O)[C@H](Cc3ccc(OC)cc3)NC[C@H]([C@@H](C)OC)NC(=O)C3CCCN3C(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC2=O)c1.

What is the InChIKey of (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone?

The InChIKey is PFZWMIXLDRXRLI-BIHMEDDCSA-N. The full InChI is InChI=1S/C68H89FN10O10S2/c1-8-13-45-14-9-15-47(32-45)35-55-63(83)76-57(36-50-38-71-54-24-21-51(69)37-53(50)54)65(85)78-28-11-18-59(78)64(84)77-58(44(4)88-6)39-72-56(34-46-19-22-52(89-7)23-20-46)66(86)79-29-12-26-68(79,5)67(87)70-27-31-91-41-49-17-10-16-48(33-49)40-90-30-25-60(80)73-42(2)61(81)74-43(3)62(82)75-55/h9-10,14-17,19-24,32-33,37-38,42-44,55-59,71-72H,8,11-13,18,25-31,34-36,39-41H2,1-7H3,(H,70,87)(H,73,80)(H,74,81)(H,75,82)(H,76,83)(H,77,84)/t42-,43+,44+,55-,56-,57-,58+,59?,68-/m0/s1.

What are the key properties of (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone?

(8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone has a molecular weight of 1289.65 g/mol, XLogP of 5.81, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,14S,17R,26S,29S,32R,35S)-26-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-methoxyethyl]-14-[(4-methoxyphenyl)methyl]-8,32,35-trimethyl-29-[(3-propylphenyl)methyl]-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-7,13,19,25,28,31,34,37-octone is sourced from PubChem (CID 166739818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).