(5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide

C78H105N15O17S2 — CID 166016369

About (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide

(5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide (PubChem CID 166016369) has the molecular formula C78H105N15O17S2 and a molecular weight of 1588.92 g/mol. Its IUPAC name is (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide.

Molecular Properties

• Compound Name: (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide
• PubChem CID: 166016369
• Molecular Formula: C78H105N15O17S2
• Molecular Weight: 1588.92 g/mol
• Exact Mass: 1587.73
• IUPAC Name: (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide
• SMILES: CC(=O)N[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)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)C2(CCC2)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H](C(C)(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/C78H105N15O17S2/c1-41(2)77(11)73(108)88-59(43(4)94)69(104)87-56(62(79)98)39-111-37-47-16-12-17-48(32-47)38-112-40-57(83-44(5)95)65(100)89-60(75(6,7)8)70(105)86-55(34-46-22-26-51(97)27-23-46)72(107)93-31-14-19-58(93)68(103)90-61(76(9,10)110)71(106)85-54(35-49-36-81-63-52(49)18-13-30-80-63)67(102)92-78(28-15-29-78)74(109)82-42(3)64(99)84-53(66(101)91-77)33-45-20-24-50(96)25-21-45/h12-13,16-18,20-27,30,32,36,41-43,53-61,94,96-97,110H,14-15,19,28-29,31,33-35,37-40H2,1-11H3,(H2,79,98)(H,80,81)(H,82,109)(H,83,95)(H,84,99)(H,85,106)(H,86,105)(H,87,104)(H,88,108)(H,89,100)(H,90,103)(H,91,101)(H,92,102)/t42-,43+,53-,54-,55-,56+,57-,58-,59-,60+,61+,77-/m0/s1
• InChIKey: YCUUWRXJDRQNFG-URCGLVNGSA-N
• XLogP: 0.83
• TPSA: 493.10 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.92
LogP ≤ 5	0.83
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,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide?

The IUPAC name of (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide (CID 166016369) is (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide.

What is the SMILES notation for (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide?

The canonical SMILES for (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide is CC(=O)N[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)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)C2(CCC2)NC(=O)[C@H](Cc2c[nH]c3ncccc23)NC(=O)[C@H](C(C)(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,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide?

The InChIKey is YCUUWRXJDRQNFG-URCGLVNGSA-N. The full InChI is InChI=1S/C78H105N15O17S2/c1-41(2)77(11)73(108)88-59(43(4)94)69(104)87-56(62(79)98)39-111-37-47-16-12-17-48(32-47)38-112-40-57(83-44(5)95)65(100)89-60(75(6,7)8)70(105)86-55(34-46-22-26-51(97)27-23-46)72(107)93-31-14-19-58(93)68(103)90-61(76(9,10)110)71(106)85-54(35-49-36-81-63-52(49)18-13-30-80-63)67(102)92-78(28-15-29-78)74(109)82-42(3)64(99)84-53(66(101)91-77)33-45-20-24-50(96)25-21-45/h12-13,16-18,20-27,30,32,36,41-43,53-61,94,96-97,110H,14-15,19,28-29,31,33-35,37-40H2,1-11H3,(H2,79,98)(H,80,81)(H,82,109)(H,83,95)(H,84,99)(H,85,106)(H,86,105)(H,87,104)(H,88,108)(H,89,100)(H,90,103)(H,91,101)(H,92,102)/t42-,43+,53-,54-,55-,56+,57-,58-,59-,60+,61+,77-/m0/s1.

What are the key properties of (5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide?

(5R,8S,11S,17S,20S,23S,29S,32S,35S,38S,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide has a molecular weight of 1588.92 g/mol, XLogP of 0.83, 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,41S)-5-acetamido-8-tert-butyl-38-[(1R)-1-hydroxyethyl]-11,32-bis[(4-hydroxyphenyl)methyl]-20-(2-hydroxypropan-2-yl)-29,35-dimethyl-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)spiro[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-26,1'-cyclobutane]-41-carboxamide is sourced from PubChem (CID 166016369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).