ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate

C46H49FN8O4S2 — CID 171079742

About ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate

ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate (PubChem CID 171079742) has the molecular formula C46H49FN8O4S2 and a molecular weight of 861.08 g/mol. Its IUPAC name is ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate
• PubChem CID: 171079742
• Molecular Formula: C46H49FN8O4S2
• Molecular Weight: 861.08 g/mol
• Exact Mass: 860.33
• IUPAC Name: ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate
• SMILES: CCOC(=O)CCc1cccc([C@@]2(C)CCCCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccnc(c3)-c3nc2nn3C)c1
• InChI: InChI=1S/C46H49FN8O4S2/c1-7-59-41(56)18-15-31-11-10-12-32(25-31)46(5)22-9-8-21-45(3,4)40-29-54(52-50-40)28-36-35-20-24-55(61(57,58)34-16-13-30(2)14-17-34)39(35)27-37(47)42(36)60-33-19-23-48-38(26-33)43-49-44(46)51-53(43)6/h10-14,16-17,19-20,23-27,29H,7-9,15,18,21-22,28H2,1-6H3/t46-/m1/s1
• InChIKey: ZKPHJNRGDVRPBG-YACUFSJGSA-N
• XLogP: 8.96
• TPSA: 139.68 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.08
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate?

The IUPAC name of ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate (CID 171079742) is ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate?

The canonical SMILES for ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate is CCOC(=O)CCc1cccc([C@@]2(C)CCCCC(C)(C)c3cn(nn3)Cc3c(c(F)cc4c3ccn4S(=O)(=O)c3ccc(C)cc3)Sc3ccnc(c3)-c3nc2nn3C)c1.

What is the InChIKey of ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate?

The InChIKey is ZKPHJNRGDVRPBG-YACUFSJGSA-N. The full InChI is InChI=1S/C46H49FN8O4S2/c1-7-59-41(56)18-15-31-11-10-12-32(25-31)46(5)22-9-8-21-45(3,4)40-29-54(52-50-40)28-36-35-20-24-55(61(57,58)34-16-13-30(2)14-17-34)39(35)27-37(47)42(36)60-33-19-23-48-38(26-33)43-49-44(46)51-53(43)6/h10-14,16-17,19-20,23-27,29H,7-9,15,18,21-22,28H2,1-6H3/t46-/m1/s1.

What are the key properties of ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate?

ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate has a molecular weight of 861.08 g/mol, XLogP of 8.96, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[(6R)-24-fluoro-3,6,11,11-tetramethyl-21-(4-methylphenyl)sulfonyl-26-thia-3,4,13,14,15,21,30,33-octazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2(33),4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl]phenyl]propanoate is sourced from PubChem (CID 171079742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).