(5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide

C81H106FN13O16S2 — CID 167618997

About (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide

(5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide (PubChem CID 167618997) has the molecular formula C81H106FN13O16S2 and a molecular weight of 1600.95 g/mol. Its IUPAC name is (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide
• PubChem CID: 167618997
• Molecular Formula: C81H106FN13O16S2
• Molecular Weight: 1600.95 g/mol
• Exact Mass: 1599.73
• IUPAC Name: (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide
• SMILES: CC(=O)C[C@H]1CSCc2cccc(c2)CSC[C@H](C(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@](C)(C(C)C)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@H](C(C)(C)C)NC1=O
• InChI: InChI=1S/C81H106FN13O16S2/c1-42(2)81(12)35-64(101)59(30-47-20-23-55(99)24-21-47)88-70(103)44(4)87-77(110)80(10,11)94-72(105)60(32-52-37-86-69-56(52)18-14-26-84-69)89-74(107)65(45(5)97)91-73(106)62-19-15-27-95(62)76(109)50(31-51-36-85-58-25-22-54(82)34-57(51)58)33-63(100)67(79(7,8)9)93-71(104)53(28-43(3)96)40-112-38-48-16-13-17-49(29-48)39-113-41-61(68(83)102)90-75(108)66(46(6)98)92-78(81)111/h13-14,16-18,20-26,29,34,36-37,42,44-46,50,53,59-62,65-67,85,97-99H,15,19,27-28,30-33,35,38-41H2,1-12H3,(H2,83,102)(H,84,86)(H,87,110)(H,88,103)(H,89,107)(H,90,108)(H,91,106)(H,92,111)(H,93,104)(H,94,105)/t44-,45+,46-,50+,53-,59-,60-,61+,62-,65-,66-,67+,81-/m0/s1
• InChIKey: MDYKZUATRAUSKS-TUXSQPMGSA-N
• XLogP: 4.48
• TPSA: 452.57 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1600.95
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide?

The IUPAC name of (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide (CID 167618997) is (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide.

What is the SMILES notation for (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide?

The canonical SMILES for (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide is CC(=O)C[C@H]1CSCc2cccc(c2)CSC[C@H](C(N)=O)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@](C)(C(C)C)CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)[C@H](C(C)(C)C)NC1=O.

What is the InChIKey of (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide?

The InChIKey is MDYKZUATRAUSKS-TUXSQPMGSA-N. The full InChI is InChI=1S/C81H106FN13O16S2/c1-42(2)81(12)35-64(101)59(30-47-20-23-55(99)24-21-47)88-70(103)44(4)87-77(110)80(10,11)94-72(105)60(32-52-37-86-69-56(52)18-14-26-84-69)89-74(107)65(45(5)97)91-73(106)62-19-15-27-95(62)76(109)50(31-51-36-85-58-25-22-54(82)34-57(51)58)33-63(100)67(79(7,8)9)93-71(104)53(28-43(3)96)40-112-38-48-16-13-17-49(29-48)39-113-41-61(68(83)102)90-75(108)66(46(6)98)92-78(81)111/h13-14,16-18,20-26,29,34,36-37,42,44-46,50,53,59-62,65-67,85,97-99H,15,19,27-28,30-33,35,38-41H2,1-12H3,(H2,83,102)(H,84,86)(H,87,110)(H,88,103)(H,89,107)(H,90,108)(H,91,106)(H,92,111)(H,93,104)(H,94,105)/t44-,45+,46-,50+,53-,59-,60-,61+,62-,65-,66-,67+,81-/m0/s1.

What are the key properties of (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide?

(5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide has a molecular weight of 1600.95 g/mol, XLogP of 4.48, 12 rotatable bonds, 14 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11R,17S,20S,23S,29S,32S,35S,38S,41S)-8-tert-butyl-11-[(5-fluoro-1H-indol-3-yl)methyl]-20-[(1R)-1-hydroxyethyl]-38-[(1S)-1-hydroxyethyl]-32-[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-5-(2-oxopropyl)-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,13,19,22,25,28,31,37,40-nonazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide is sourced from PubChem (CID 167618997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).