(3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid

About (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid

(3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid (PubChem CID 52917295) has the molecular formula C36H43F2N5O7 and a molecular weight of 695.76 g/mol. Its IUPAC name is (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid.

Molecular Properties

Compound Name	(3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid
PubChem CID	52917295
Molecular Formula	C36H43F2N5O7
Molecular Weight	695.76 g/mol
Exact Mass	695.31
IUPAC Name	(3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid
SMILES	CC1(C)CC/C=C/C(F)(F)c2nc3ccccc3nc2OC2CN3CC2C(=O)NC2(C(=O)O)CC2/C=C/CCCCCC(NC(=O)OC1)C3=O
InChI	InChI=1S/C36H43F2N5O7/c1-34(2)16-10-11-17-36(37,38)28-30(40-25-14-9-8-13-24(25)39-28)50-27-20-43-19-23(27)29(44)42-35(32(46)47)18-22(35)12-6-4-3-5-7-15-26(31(43)45)41-33(48)49-21-34/h6,8-9,11-14,17,22-23,26-27H,3-5,7,10,15-16,18-21H2,1-2H3,(H,41,48)(H,42,44)(H,46,47)/b12-6+,17-11+
InChIKey	VDPPBXATPIWBFP-IRWMSUPXSA-N
XLogP	4.88
TPSA	160.05 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	1
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.76
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid?

The IUPAC name of (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid (CID 52917295) is (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid.

What is the SMILES notation for (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid?

The canonical SMILES for (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid is CC1(C)CC/C=C/C(F)(F)c2nc3ccccc3nc2OC2CN3CC2C(=O)NC2(C(=O)O)CC2/C=C/CCCCCC(NC(=O)OC1)C3=O.

What is the InChIKey of (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid?

The InChIKey is VDPPBXATPIWBFP-IRWMSUPXSA-N. The full InChI is InChI=1S/C36H43F2N5O7/c1-34(2)16-10-11-17-36(37,38)28-30(40-25-14-9-8-13-24(25)39-28)50-27-20-43-19-23(27)29(44)42-35(32(46)47)18-22(35)12-6-4-3-5-7-15-26(31(43)45)41-33(48)49-21-34/h6,8-9,11-14,17,22-23,26-27H,3-5,7,10,15-16,18-21H2,1-2H3,(H,41,48)(H,42,44)(H,46,47)/b12-6+,17-11+.

What are the key properties of (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid?

(3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid has a molecular weight of 695.76 g/mol, XLogP of 4.88, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,16E,25S,31E,33S,35S)-15,15-difluoro-20,20-dimethyl-23,37,40-trioxo-4,22-dioxa-1,6,13,24,36-pentazahexacyclo[23.14.1.03,38.05,14.07,12.033,35]tetraconta-5,7,9,11,13,16,31-heptaene-35-carboxylic acid is sourced from PubChem (CID 52917295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).