5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C47H32S — CID 174089471

About 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 174089471) has the molecular formula C47H32S and a molecular weight of 628.84 g/mol. Its IUPAC name is 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• PubChem CID: 174089471
• Molecular Formula: C47H32S
• Molecular Weight: 628.84 g/mol
• Exact Mass: 628.22
• IUPAC Name: 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
• SMILES: C[C@@H]1C=Cc2ccc3c(c2C=C1)C(c1ccccc1)(c1ccccc1-c1ccc2c(c1)Sc1cccc4cccc-2c14)c1ccccc1-3
• InChI: InChI=1S/C47H32S/c1-30-21-23-31-24-28-40-37-16-6-8-19-42(37)47(34-13-3-2-4-14-34,46(40)36(31)26-22-30)41-18-7-5-15-35(41)33-25-27-38-39-17-9-11-32-12-10-20-43(45(32)39)48-44(38)29-33/h2-30H,1H3/t30-,47?/m1/s1
• InChIKey: ZXLGPGWHKRAUBW-JRXYOYLUSA-N
• XLogP: 12.68
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.84
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The IUPAC name of 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 174089471) is 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

What is the SMILES notation for 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The canonical SMILES for 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is C[C@@H]1C=Cc2ccc3c(c2C=C1)C(c1ccccc1)(c1ccccc1-c1ccc2c(c1)Sc1cccc4cccc-2c14)c1ccccc1-3.

What is the InChIKey of 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

The InChIKey is ZXLGPGWHKRAUBW-JRXYOYLUSA-N. The full InChI is InChI=1S/C47H32S/c1-30-21-23-31-24-28-40-37-16-6-8-19-42(37)47(34-13-3-2-4-14-34,46(40)36(31)26-22-30)41-18-7-5-15-35(41)33-25-27-38-39-17-9-11-32-12-10-20-43(45(32)39)48-44(38)29-33/h2-30H,1H3/t30-,47?/m1/s1.

What are the key properties of 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?

5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 628.84 g/mol, XLogP of 12.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5R)-5-methyl-18-phenyl-18-tetracyclo[9.7.0.02,8.012,17]octadeca-1(11),2(8),3,6,9,12,14,16-octaenyl]phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 174089471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).