(12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone

C39H51F2N7O5 — CID 134353630

IUPAC(12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CC(F)CN2C1=O
InChIInChI=1S/C39H51F2N7O5/c1-26(2)19-32-38(51)48-23-29(41)21-34(48)39(52)46(3)33(20-27-13-9-8-10-14-27)37(50)42-17-11-6-4-5-7-12-18-47-24-30(44-45-47)25-53-35-22-28(40)15-16-31(35)36(49)43-32/h8-10,13-16,22,24,26,29,32-34H,4-7,11-12,17-21,23,25H2,1-3H3,(H,42,50)(H,43,49)/t29?,32-,33+,34-/m1/s1
InChIKeyOAEFMPAUHOXSJF-YKNHNHBKSA-N
MW735.88 g/mol
LogP4.62
Rot. Bonds4

About (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone

(12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone (PubChem CID 134353630) has the molecular formula C39H51F2N7O5 and a molecular weight of 735.88 g/mol. Its IUPAC name is (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone.

Molecular Properties

Compound Name(12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone
PubChem CID134353630
Molecular FormulaC39H51F2N7O5
Molecular Weight735.88 g/mol
Exact Mass735.39
IUPAC Name(12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone
SMILESCC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CC(F)CN2C1=O
InChIInChI=1S/C39H51F2N7O5/c1-26(2)19-32-38(51)48-23-29(41)21-34(48)39(52)46(3)33(20-27-13-9-8-10-14-27)37(50)42-17-11-6-4-5-7-12-18-47-24-30(44-45-47)25-53-35-22-28(40)15-16-31(35)36(49)43-32/h8-10,13-16,22,24,26,29,32-34H,4-7,11-12,17-21,23,25H2,1-3H3,(H,42,50)(H,43,49)/t29?,32-,33+,34-/m1/s1
InChIKeyOAEFMPAUHOXSJF-YKNHNHBKSA-N
XLogP4.62
TPSA138.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.88
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone?
The IUPAC name of (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone (CID 134353630) is (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone.
What is the SMILES notation for (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone?
The canonical SMILES for (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone is CC(C)C[C@H]1NC(=O)c2ccc(F)cc2OCc2cn(nn2)CCCCCCCCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]2CC(F)CN2C1=O.
What is the InChIKey of (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone?
The InChIKey is OAEFMPAUHOXSJF-YKNHNHBKSA-N. The full InChI is InChI=1S/C39H51F2N7O5/c1-26(2)19-32-38(51)48-23-29(41)21-34(48)39(52)46(3)33(20-27-13-9-8-10-14-27)37(50)42-17-11-6-4-5-7-12-18-47-24-30(44-45-47)25-53-35-22-28(40)15-16-31(35)36(49)43-32/h8-10,13-16,22,24,26,29,32-34H,4-7,11-12,17-21,23,25H2,1-3H3,(H,42,50)(H,43,49)/t29?,32-,33+,34-/m1/s1.
What are the key properties of (12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone?
(12R,18R,21S)-21-benzyl-6,16-difluoro-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-10,13,19,22-tetrone has a molecular weight of 735.88 g/mol, XLogP of 4.62, 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-6,16-difluoro-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-10,13,19,22-tetrone is sourced from PubChem (CID 134353630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).