(12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone

C39H52FN7O6S — CID 134353780

IUPAC(12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CS(=O)CCN2C1=O
InChIInChI=1S/C39H52FN7O6S/c1-27(2)21-32-38(50)47-19-20-54(52)26-34(47)39(51)45(3)33(22-28-13-9-8-10-14-28)37(49)41-17-11-6-4-5-7-12-18-46-24-30(43-44-46)25-53-35-23-29(40)15-16-31(35)36(48)42-32/h8-10,13-16,23-24,27,32-34H,4-7,11-12,17-22,25-26H2,1-3H3,(H,41,49)(H,42,48)/t32-,33+,34-,54?/m1/s1
InChIKeyLLDIHMPRWUAIRW-LUPDWBFASA-N
MW765.95 g/mol
LogP3.64
Rot. Bonds4

About (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone

(12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone (PubChem CID 134353780) has the molecular formula C39H52FN7O6S and a molecular weight of 765.95 g/mol. Its IUPAC name is (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone.

Molecular Properties

Compound Name(12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone
PubChem CID134353780
Molecular FormulaC39H52FN7O6S
Molecular Weight765.95 g/mol
Exact Mass765.37
IUPAC Name(12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CS(=O)CCN2C1=O
InChIInChI=1S/C39H52FN7O6S/c1-27(2)21-32-38(50)47-19-20-54(52)26-34(47)39(51)45(3)33(22-28-13-9-8-10-14-28)37(49)41-17-11-6-4-5-7-12-18-46-24-30(43-44-46)25-53-35-23-29(40)15-16-31(35)36(48)42-32/h8-10,13-16,23-24,27,32-34H,4-7,11-12,17-22,25-26H2,1-3H3,(H,41,49)(H,42,48)/t32-,33+,34-,54?/m1/s1
InChIKeyLLDIHMPRWUAIRW-LUPDWBFASA-N
XLogP3.64
TPSA155.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500765.95
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone?
The IUPAC name of (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone (CID 134353780) is (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone.
What is the SMILES notation for (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone?
The canonical SMILES for (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CS(=O)CCN2C1=O.
What is the InChIKey of (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone?
The InChIKey is LLDIHMPRWUAIRW-LUPDWBFASA-N. The full InChI is InChI=1S/C39H52FN7O6S/c1-27(2)21-32-38(50)47-19-20-54(52)26-34(47)39(51)45(3)33(22-28-13-9-8-10-14-28)37(49)41-17-11-6-4-5-7-12-18-46-24-30(43-44-46)25-53-35-23-29(40)15-16-31(35)36(48)42-32/h8-10,13-16,23-24,27,32-34H,4-7,11-12,17-22,25-26H2,1-3H3,(H,41,49)(H,42,48)/t32-,33+,34-,54?/m1/s1.
What are the key properties of (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone?
(12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone has a molecular weight of 765.95 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,19S,22S)-22-benzyl-6-fluoro-21-methyl-12-(2-methylpropyl)-17-oxo-3-oxa-17λ4-thia-11,14,21,24,33,34,35-heptazatetracyclo[31.2.1.04,9.014,19]hexatriaconta-1(36),4(9),5,7,34-pentaene-10,13,20,23-tetrone is sourced from PubChem (CID 134353780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).