(12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone

C38H49F2N7O6 — CID 134353561

IUPAC(12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCNC(=O)[C@H](Cc2ccc(F)cc2)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C38H49F2N7O6/c1-24(2)17-31-37(51)47-22-29(48)20-33(47)38(52)45(3)32(18-25-9-11-26(39)12-10-25)36(50)41-15-7-5-4-6-8-16-46-21-28(43-44-46)23-53-34-19-27(40)13-14-30(34)35(49)42-31/h9-14,19,21,24,29,31-33,48H,4-8,15-18,20,22-23H2,1-3H3,(H,41,50)(H,42,49)/t29-,31+,32-,33+/m0/s1
InChIKeyQSWYFNCJWBBHKF-CVDVVEHVSA-N
MW737.85 g/mol
LogP3.39
Rot. Bonds4

About (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone

(12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone (PubChem CID 134353561) has the molecular formula C38H49F2N7O6 and a molecular weight of 737.85 g/mol. Its IUPAC name is (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone.

Molecular Properties

Compound Name(12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone
PubChem CID134353561
Molecular FormulaC38H49F2N7O6
Molecular Weight737.85 g/mol
Exact Mass737.37
IUPAC Name(12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCNC(=O)[C@H](Cc2ccc(F)cc2)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O
InChIInChI=1S/C38H49F2N7O6/c1-24(2)17-31-37(51)47-22-29(48)20-33(47)38(52)45(3)32(18-25-9-11-26(39)12-10-25)36(50)41-15-7-5-4-6-8-16-46-21-28(43-44-46)23-53-34-19-27(40)13-14-30(34)35(49)42-31/h9-14,19,21,24,29,31-33,48H,4-8,15-18,20,22-23H2,1-3H3,(H,41,50)(H,42,49)/t29-,31+,32-,33+/m0/s1
InChIKeyQSWYFNCJWBBHKF-CVDVVEHVSA-N
XLogP3.39
TPSA158.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500737.85
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The IUPAC name of (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone (CID 134353561) is (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone.
What is the SMILES notation for (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The canonical SMILES for (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCNC(=O)[C@H](Cc2ccc(F)cc2)N(C)C(=O)[C@H]2C[C@H](O)CN2C1=O.
What is the InChIKey of (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
The InChIKey is QSWYFNCJWBBHKF-CVDVVEHVSA-N. The full InChI is InChI=1S/C38H49F2N7O6/c1-24(2)17-31-37(51)47-22-29(48)20-33(47)38(52)45(3)32(18-25-9-11-26(39)12-10-25)36(50)41-15-7-5-4-6-8-16-46-21-28(43-44-46)23-53-34-19-27(40)13-14-30(34)35(49)42-31/h9-14,19,21,24,29,31-33,48H,4-8,15-18,20,22-23H2,1-3H3,(H,41,50)(H,42,49)/t29-,31+,32-,33+/m0/s1.
What are the key properties of (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone?
(12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone has a molecular weight of 737.85 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16S,18R,21S)-6-fluoro-21-[(4-fluorophenyl)methyl]-16-hydroxy-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,31,32,33-heptazatetracyclo[29.2.1.04,9.014,18]tetratriaconta-1(34),4(9),5,7,32-pentaene-10,13,19,22-tetrone is sourced from PubChem (CID 134353561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).