N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

C59H68ClN13O7S — CID 167005885

About N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (PubChem CID 167005885) has the molecular formula C59H68ClN13O7S and a molecular weight of 1138.80 g/mol. Its IUPAC name is N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

Molecular Properties

• Compound Name: N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• PubChem CID: 167005885
• Molecular Formula: C59H68ClN13O7S
• Molecular Weight: 1138.80 g/mol
• Exact Mass: 1137.48
• IUPAC Name: N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(C(C)(C)C)n3cc(nn3)C3(CC3)CNC(=O)CNC1=O)c1nnc(C)n1-2
• InChI: InChI=1S/C59H68ClN13O7S/c1-33-34(2)81-57-49(33)50(39-18-20-41(60)21-19-39)65-43(52-69-67-35(3)73(52)57)27-47(75)62-28-40-13-10-24-61-54(78)44(25-36-14-16-38(17-15-36)37-11-8-7-9-12-37)66-55(79)45-26-42(74)30-71(45)56(80)51(58(4,5)6)72-31-46(68-70-72)59(22-23-59)32-64-48(76)29-63-53(40)77/h7-9,11-12,14-21,31,40,42-45,51,74H,10,13,22-30,32H2,1-6H3,(H,61,78)(H,62,75)(H,63,77)(H,64,76)(H,66,79)/t40-,42-,43+,44-,45+,51?/m1/s1
• InChIKey: GOXOSXWGXRZFGR-CEOOYAEKSA-N
• XLogP: 5.33
• TPSA: 259.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1138.80
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The IUPAC name of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide (CID 167005885) is N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide.

What is the SMILES notation for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The canonical SMILES for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NC[C@H]1CCCNC(=O)[C@@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C(C(C)(C)C)n3cc(nn3)C3(CC3)CNC(=O)CNC1=O)c1nnc(C)n1-2.

What is the InChIKey of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

The InChIKey is GOXOSXWGXRZFGR-CEOOYAEKSA-N. The full InChI is InChI=1S/C59H68ClN13O7S/c1-33-34(2)81-57-49(33)50(39-18-20-41(60)21-19-39)65-43(52-69-67-35(3)73(52)57)27-47(75)62-28-40-13-10-24-61-54(78)44(25-36-14-16-38(17-15-36)37-11-8-7-9-12-37)66-55(79)45-26-42(74)30-71(45)56(80)51(58(4,5)6)72-31-46(68-70-72)59(22-23-59)32-64-48(76)29-63-53(40)77/h7-9,11-12,14-21,31,40,42-45,51,74H,10,13,22-30,32H2,1-6H3,(H,61,78)(H,62,75)(H,63,77)(H,64,76)(H,66,79)/t40-,42-,43+,44-,45+,51?/m1/s1.

What are the key properties of N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide?

N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide has a molecular weight of 1138.80 g/mol, XLogP of 5.33, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(6R,8S,11R,17R)-2-tert-butyl-6-hydroxy-3,9,12,18,21-pentaoxo-11-[(4-phenylphenyl)methyl]spiro[1,4,10,13,19,22,26,27-octazatricyclo[23.2.1.04,8]octacosa-25(28),26-diene-24,1'-cyclopropane]-17-yl]methyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide is sourced from PubChem (CID 167005885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).