(5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide

C76H102FN15O17S2 — CID 160556960

About (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide

(5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide (PubChem CID 160556960) has the molecular formula C76H102FN15O17S2 and a molecular weight of 1580.87 g/mol. Its IUPAC name is (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide
• PubChem CID: 160556960
• Molecular Formula: C76H102FN15O17S2
• Molecular Weight: 1580.87 g/mol
• Exact Mass: 1579.70
• IUPAC Name: (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide
• SMILES: CC(=O)N[C@H]1CSCc2cc(F)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(C(C)C)NC(=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](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)(C)C)NC1=O
• InChI: InChI=1S/C76H102FN15O17S2/c1-38(2)76(12)73(109)88-59(41(5)94)69(105)86-55(61(78)98)36-110-34-45-27-46(29-48(77)28-45)35-111-37-56(82-42(6)95)64(100)89-60(74(7,8)9)70(106)85-54(31-44-19-23-50(97)24-20-44)71(107)92-26-14-16-57(92)67(103)87-58(40(4)93)68(104)84-53(32-47-33-80-62-51(47)15-13-25-79-62)65(101)90-75(10,11)72(108)81-39(3)63(99)83-52(66(102)91-76)30-43-17-21-49(96)22-18-43/h13,15,17-25,27-29,33,38-41,52-60,93-94,96-97H,14,16,26,30-32,34-37H2,1-12H3,(H2,78,98)(H,79,80)(H,81,108)(H,82,95)(H,83,99)(H,84,104)(H,85,106)(H,86,105)(H,87,103)(H,88,109)(H,89,100)(H,90,101)(H,91,102)/t39-,40+,41+,52-,53-,54-,55-,56-,57-,58-,59-,60+,76-/m0/s1
• InChIKey: QYUSSVHBULSRKI-LGHOVELNSA-N
• XLogP: 0.43
• TPSA: 493.10 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.87
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide?

The IUPAC name of (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide (CID 160556960) is (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide.

What is the SMILES notation for (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide?

The canonical SMILES for (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide is CC(=O)N[C@H]1CSCc2cc(F)cc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@](C)(C(C)C)NC(=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](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)(C)C)NC1=O.

What is the InChIKey of (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide?

The InChIKey is QYUSSVHBULSRKI-LGHOVELNSA-N. The full InChI is InChI=1S/C76H102FN15O17S2/c1-38(2)76(12)73(109)88-59(41(5)94)69(105)86-55(61(78)98)36-110-34-45-27-46(29-48(77)28-45)35-111-37-56(82-42(6)95)64(100)89-60(74(7,8)9)70(106)85-54(31-44-19-23-50(97)24-20-44)71(107)92-26-14-16-57(92)67(103)87-58(40(4)93)68(104)84-53(32-47-33-80-62-51(47)15-13-25-79-62)65(101)90-75(10,11)72(108)81-39(3)63(99)83-52(66(102)91-76)30-43-17-21-49(96)22-18-43/h13,15,17-25,27-29,33,38-41,52-60,93-94,96-97H,14,16,26,30-32,34-37H2,1-12H3,(H2,78,98)(H,79,80)(H,81,108)(H,82,95)(H,83,99)(H,84,104)(H,85,106)(H,86,105)(H,87,103)(H,88,109)(H,89,100)(H,90,101)(H,91,102)/t39-,40+,41+,52-,53-,54-,55-,56-,57-,58-,59-,60+,76-/m0/s1.

What are the key properties of (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide?

(5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide has a molecular weight of 1580.87 g/mol, XLogP of 0.43, 11 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41R)-5-acetamido-8-tert-butyl-47-fluoro-20,38-bis[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-26,26,29,35-tetramethyl-6,9,12,18,21,24,27,30,33,36,39-undecaoxo-35-propan-2-yl-23-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)-3,43-dithia-7,10,13,19,22,25,28,31,34,37,40-undecazatricyclo[43.3.1.013,17]nonatetraconta-1(49),45,47-triene-41-carboxamide is sourced from PubChem (CID 160556960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).