(5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C51H55N7OS — CID 177266076

About (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

(5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 177266076) has the molecular formula C51H55N7OS and a molecular weight of 814.12 g/mol. Its IUPAC name is (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 177266076
• Molecular Formula: C51H55N7OS
• Molecular Weight: 814.12 g/mol
• Exact Mass: 813.42
• IUPAC Name: (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: Cc1sc2c(c1C)C(c1ccc(N3CC(CN4CC(CN5CC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)C4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2
• InChI: InChI=1S/C51H55N7OS/c1-31-33(3)60-51-47(31)49(52-32(2)50-54-53-34(4)58(50)51)40-14-17-43(18-15-40)57-27-36(28-57)26-55-23-35(24-55)25-56-29-42(30-56)37-10-12-39(13-11-37)48-45(38-8-6-5-7-9-38)20-16-41-22-44(59)19-21-46(41)48/h5-15,17-19,21-22,32,35-36,42,45,48,59H,16,20,23-30H2,1-4H3/t32-,45+,48-/m0/s1
• InChIKey: ZZOBAWWWWAQEJX-BXYXJULBSA-N
• XLogP: 9.20
• TPSA: 73.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.12
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 177266076) is (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is Cc1sc2c(c1C)C(c1ccc(N3CC(CN4CC(CN5CC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)C4)C3)cc1)=N[C@@H](C)c1nnc(C)n1-2.

What is the InChIKey of (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is ZZOBAWWWWAQEJX-BXYXJULBSA-N. The full InChI is InChI=1S/C51H55N7OS/c1-31-33(3)60-51-47(31)49(52-32(2)50-54-53-34(4)58(50)51)40-14-17-43(18-15-40)57-27-36(28-57)26-55-23-35(24-55)25-56-29-42(30-56)37-10-12-39(13-11-37)48-45(38-8-6-5-7-9-38)20-16-41-22-44(59)19-21-46(41)48/h5-15,17-19,21-22,32,35-36,42,45,48,59H,16,20,23-30H2,1-4H3/t32-,45+,48-/m0/s1.

What are the key properties of (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

(5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 814.12 g/mol, XLogP of 9.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S)-6-phenyl-5-[4-[1-[[1-[[1-[4-[(9S)-4,5,9,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]azetidin-3-yl]methyl]azetidin-3-yl]methyl]azetidin-3-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 177266076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).