(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione

C39H54FN7O4 — CID 134353707

IUPAC(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C39H54FN7O4/c1-28(2)22-34-38(49)47-21-13-16-35(47)39(50)45(3)32(23-29-14-9-8-10-15-29)25-41-19-11-6-4-5-7-12-20-46-26-31(43-44-46)27-51-36-24-30(40)17-18-33(36)37(48)42-34/h8-10,14-15,17-18,24,26,28,32,34-35,41H,4-7,11-13,16,19-23,25,27H2,1-3H3,(H,42,48)/t32-,34+,35+/m0/s1
InChIKeyIXGMJHLHHXBYHE-RRKBCBNCSA-N
MW703.90 g/mol
LogP5.15
Rot. Bonds4

About (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione

(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione (PubChem CID 134353707) has the molecular formula C39H54FN7O4 and a molecular weight of 703.90 g/mol. Its IUPAC name is (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione.

Molecular Properties

Compound Name(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione
PubChem CID134353707
Molecular FormulaC39H54FN7O4
Molecular Weight703.90 g/mol
Exact Mass703.42
IUPAC Name(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C39H54FN7O4/c1-28(2)22-34-38(49)47-21-13-16-35(47)39(50)45(3)32(23-29-14-9-8-10-15-29)25-41-19-11-6-4-5-7-12-20-46-26-31(43-44-46)27-51-36-24-30(40)17-18-33(36)37(48)42-34/h8-10,14-15,17-18,24,26,28,32,34-35,41H,4-7,11-13,16,19-23,25,27H2,1-3H3,(H,42,48)/t32-,34+,35+/m0/s1
InChIKeyIXGMJHLHHXBYHE-RRKBCBNCSA-N
XLogP5.15
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.90
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione?
The IUPAC name of (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione (CID 134353707) is (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione.
What is the SMILES notation for (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione?
The canonical SMILES for (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione?
The InChIKey is IXGMJHLHHXBYHE-RRKBCBNCSA-N. The full InChI is InChI=1S/C39H54FN7O4/c1-28(2)22-34-38(49)47-21-13-16-35(47)39(50)45(3)32(23-29-14-9-8-10-15-29)25-41-19-11-6-4-5-7-12-20-46-26-31(43-44-46)27-51-36-24-30(40)17-18-33(36)37(48)42-34/h8-10,14-15,17-18,24,26,28,32,34-35,41H,4-7,11-13,16,19-23,25,27H2,1-3H3,(H,42,48)/t32-,34+,35+/m0/s1.
What are the key properties of (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione?
(12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione has a molecular weight of 703.90 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,18R,21S)-21-benzyl-6-fluoro-20-methyl-12-(2-methylpropyl)-3-oxa-11,14,20,23,32,33,34-heptazatetracyclo[30.2.1.04,9.014,18]pentatriaconta-1(35),4(9),5,7,33-pentaene-10,13,19-trione is sourced from PubChem (CID 134353707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).