(1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid

C36H38F2N6O5 — CID 174302280

IUPAC(1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
SMILESCc1cccc2c1nc1n2[C@@H]2CCN(C[C@H]2C)C(=O)CCCCCC(F)(F)c2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)O1
InChIInChI=1S/C36H38F2N6O5/c1-20-9-8-11-25-29(20)40-35-44(25)24-14-16-42(18-21(24)2)28(45)13-4-3-7-15-36(37,38)34-39-30-23-10-5-6-12-27(23)49-31(30)32(41-34)43-19-22(48-35)17-26(43)33(46)47/h5-6,8-12,21-22,24,26H,3-4,7,13-19H2,1-2H3,(H,46,47)/t21-,22+,24-,26+/m1/s1
InChIKeyCHLRQHOHKYWQLY-APAYAGTCSA-N
MW672.73 g/mol
LogP6.61
Rot. Bonds1

About (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid

(1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid (PubChem CID 174302280) has the molecular formula C36H38F2N6O5 and a molecular weight of 672.73 g/mol. Its IUPAC name is (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid.

Molecular Properties

Compound Name(1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
PubChem CID174302280
Molecular FormulaC36H38F2N6O5
Molecular Weight672.73 g/mol
Exact Mass672.29
IUPAC Name(1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
SMILESCc1cccc2c1nc1n2[C@@H]2CCN(C[C@H]2C)C(=O)CCCCCC(F)(F)c2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)O1
InChIInChI=1S/C36H38F2N6O5/c1-20-9-8-11-25-29(20)40-35-44(25)24-14-16-42(18-21(24)2)28(45)13-4-3-7-15-36(37,38)34-39-30-23-10-5-6-12-27(23)49-31(30)32(41-34)43-19-22(48-35)17-26(43)33(46)47/h5-6,8-12,21-22,24,26H,3-4,7,13-19H2,1-2H3,(H,46,47)/t21-,22+,24-,26+/m1/s1
InChIKeyCHLRQHOHKYWQLY-APAYAGTCSA-N
XLogP6.61
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The IUPAC name of (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid (CID 174302280) is (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid.
What is the SMILES notation for (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The canonical SMILES for (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid is Cc1cccc2c1nc1n2[C@@H]2CCN(C[C@H]2C)C(=O)CCCCCC(F)(F)c2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)O1.
What is the InChIKey of (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The InChIKey is CHLRQHOHKYWQLY-APAYAGTCSA-N. The full InChI is InChI=1S/C36H38F2N6O5/c1-20-9-8-11-25-29(20)40-35-44(25)24-14-16-42(18-21(24)2)28(45)13-4-3-7-15-36(37,38)34-39-30-23-10-5-6-12-27(23)49-31(30)32(41-34)43-19-22(48-35)17-26(43)33(46)47/h5-6,8-12,21-22,24,26H,3-4,7,13-19H2,1-2H3,(H,46,47)/t21-,22+,24-,26+/m1/s1.
What are the key properties of (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
(1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid has a molecular weight of 672.73 g/mol, XLogP of 6.61, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,14S,37R)-28,28-difluoro-7,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid is sourced from PubChem (CID 174302280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).