(12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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

C40H55FN8O5 — CID 134353613

IUPAC(12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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
SMILESCN[C@H]1C[C@@H]2C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCCCCCCCn3cc(nn3)COc3cc(F)ccc3C(=O)N[C@H](CC(C)C)C(=O)N2C1
InChIInChI=1S/C40H55FN8O5/c1-27(2)20-33-39(52)49-25-30(42-3)23-35(49)40(53)47(4)34(21-28-14-10-9-11-15-28)38(51)43-18-12-7-5-6-8-13-19-48-24-31(45-46-48)26-54-36-22-29(41)16-17-32(36)37(50)44-33/h9-11,14-17,22,24,27,30,33-35,42H,5-8,12-13,18-21,23,25-26H2,1-4H3,(H,43,51)(H,44,50)/t30-,33+,34-,35+/m0/s1
InChIKeyIQMGWJDJLROWIG-YYVXLPSDSA-N
MW746.93 g/mol
LogP3.87
Rot. Bonds5

About (12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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 134353613) has the molecular formula C40H55FN8O5 and a molecular weight of 746.93 g/mol. Its IUPAC name is (12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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 CID134353613
Molecular FormulaC40H55FN8O5
Molecular Weight746.93 g/mol
Exact Mass746.43
IUPAC Name(12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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
SMILESCN[C@H]1C[C@@H]2C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCCCCCCCn3cc(nn3)COc3cc(F)ccc3C(=O)N[C@H](CC(C)C)C(=O)N2C1
InChIInChI=1S/C40H55FN8O5/c1-27(2)20-33-39(52)49-25-30(42-3)23-35(49)40(53)47(4)34(21-28-14-10-9-11-15-28)38(51)43-18-12-7-5-6-8-13-19-48-24-31(45-46-48)26-54-36-22-29(41)16-17-32(36)37(50)44-33/h9-11,14-17,22,24,27,30,33-35,42H,5-8,12-13,18-21,23,25-26H2,1-4H3,(H,43,51)(H,44,50)/t30-,33+,34-,35+/m0/s1
InChIKeyIQMGWJDJLROWIG-YYVXLPSDSA-N
XLogP3.87
TPSA150.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500746.93
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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 134353613) is (12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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 CN[C@H]1C[C@@H]2C(=O)N(C)[C@@H](Cc3ccccc3)C(=O)NCCCCCCCCn3cc(nn3)COc3cc(F)ccc3C(=O)N[C@H](CC(C)C)C(=O)N2C1.
What is the InChIKey of (12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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 IQMGWJDJLROWIG-YYVXLPSDSA-N. The full InChI is InChI=1S/C40H55FN8O5/c1-27(2)20-33-39(52)49-25-30(42-3)23-35(49)40(53)47(4)34(21-28-14-10-9-11-15-28)38(51)43-18-12-7-5-6-8-13-19-48-24-31(45-46-48)26-54-36-22-29(41)16-17-32(36)37(50)44-33/h9-11,14-17,22,24,27,30,33-35,42H,5-8,12-13,18-21,23,25-26H2,1-4H3,(H,43,51)(H,44,50)/t30-,33+,34-,35+/m0/s1.
What are the key properties of (12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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 746.93 g/mol, XLogP of 3.87, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,16S,18R,21S)-21-benzyl-6-fluoro-20-methyl-16-(methylamino)-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 134353613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).