(12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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

C40H56FN7O4 — CID 134353507

IUPAC(12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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)CCCCCCCCN(C)C[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C40H56FN7O4/c1-29(2)23-35-39(50)48-22-14-17-36(48)40(51)46(4)33(24-30-15-10-9-11-16-30)27-45(3)20-12-7-5-6-8-13-21-47-26-32(43-44-47)28-52-37-25-31(41)18-19-34(37)38(49)42-35/h9-11,15-16,18-19,25-26,29,33,35-36H,5-8,12-14,17,20-24,27-28H2,1-4H3,(H,42,49)/t33-,35-,36-/m1/s1
InChIKeyPIRLHLPXZSHMAV-ICMREOOQSA-N
MW717.93 g/mol
LogP5.49
Rot. Bonds4

About (12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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 134353507) has the molecular formula C40H56FN7O4 and a molecular weight of 717.93 g/mol. Its IUPAC name is (12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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 CID134353507
Molecular FormulaC40H56FN7O4
Molecular Weight717.93 g/mol
Exact Mass717.44
IUPAC Name(12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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)CCCCCCCCN(C)C[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C40H56FN7O4/c1-29(2)23-35-39(50)48-22-14-17-36(48)40(51)46(4)33(24-30-15-10-9-11-16-30)27-45(3)20-12-7-5-6-8-13-21-47-26-32(43-44-47)28-52-37-25-31(41)18-19-34(37)38(49)42-35/h9-11,15-16,18-19,25-26,29,33,35-36H,5-8,12-14,17,20-24,27-28H2,1-4H3,(H,42,49)/t33-,35-,36-/m1/s1
InChIKeyPIRLHLPXZSHMAV-ICMREOOQSA-N
XLogP5.49
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.93
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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 134353507) is (12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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)CCCCCCCCN(C)C[C@@H](Cc2ccccc2)N(C)C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of (12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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 PIRLHLPXZSHMAV-ICMREOOQSA-N. The full InChI is InChI=1S/C40H56FN7O4/c1-29(2)23-35-39(50)48-22-14-17-36(48)40(51)46(4)33(24-30-15-10-9-11-16-30)27-45(3)20-12-7-5-6-8-13-21-47-26-32(43-44-47)28-52-37-25-31(41)18-19-34(37)38(49)42-35/h9-11,15-16,18-19,25-26,29,33,35-36H,5-8,12-14,17,20-24,27-28H2,1-4H3,(H,42,49)/t33-,35-,36-/m1/s1.
What are the key properties of (12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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 717.93 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R,18R,21R)-21-benzyl-6-fluoro-20,23-dimethyl-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 134353507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).