(1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid

C33H36FN5O6 — CID 171724417

IUPAC(1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid
SMILESC[C@H]1CN2CC[C@]1(F)c1cccnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCOCCCC2=O
InChIInChI=1S/C33H36FN5O6/c1-20-18-38-14-12-33(20,34)23-8-4-13-35-31(23)44-21-17-24(32(41)42)39(19-21)30-29-28(22-7-2-3-9-25(22)45-29)36-26(37-30)10-5-15-43-16-6-11-27(38)40/h2-4,7-9,13,20-21,24H,5-6,10-12,14-19H2,1H3,(H,41,42)/t20-,21-,24-,33+/m0/s1
InChIKeyJABPMKKXZRQUFT-PEXSRDEXSA-N
MW617.68 g/mol
LogP4.66
Rot. Bonds1

About (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid

(1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid (PubChem CID 171724417) has the molecular formula C33H36FN5O6 and a molecular weight of 617.68 g/mol. Its IUPAC name is (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid
PubChem CID171724417
Molecular FormulaC33H36FN5O6
Molecular Weight617.68 g/mol
Exact Mass617.26
IUPAC Name(1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid
SMILESC[C@H]1CN2CC[C@]1(F)c1cccnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCOCCCC2=O
InChIInChI=1S/C33H36FN5O6/c1-20-18-38-14-12-33(20,34)23-8-4-13-35-31(23)44-21-17-24(32(41)42)39(19-21)30-29-28(22-7-2-3-9-25(22)45-29)36-26(37-30)10-5-15-43-16-6-11-27(38)40/h2-4,7-9,13,20-21,24H,5-6,10-12,14-19H2,1H3,(H,41,42)/t20-,21-,24-,33+/m0/s1
InChIKeyJABPMKKXZRQUFT-PEXSRDEXSA-N
XLogP4.66
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The IUPAC name of (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid (CID 171724417) is (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The canonical SMILES for (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid is C[C@H]1CN2CC[C@]1(F)c1cccnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCOCCCC2=O.
What is the InChIKey of (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The InChIKey is JABPMKKXZRQUFT-PEXSRDEXSA-N. The full InChI is InChI=1S/C33H36FN5O6/c1-20-18-38-14-12-33(20,34)23-8-4-13-35-31(23)44-21-17-24(32(41)42)39(19-21)30-29-28(22-7-2-3-9-25(22)45-29)36-26(37-30)10-5-15-43-16-6-11-27(38)40/h2-4,7-9,13,20-21,24H,5-6,10-12,14-19H2,1H3,(H,41,42)/t20-,21-,24-,33+/m0/s1.
What are the key properties of (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid?
(1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid has a molecular weight of 617.68 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,35S)-1-fluoro-35-methyl-32-oxo-8,15,28-trioxa-6,12,23,33,38-pentazaheptacyclo[31.2.2.19,12.113,24.02,7.014,22.016,21]nonatriaconta-2(7),3,5,13(38),14(22),16,18,20,23-nonaene-11-carboxylic acid is sourced from PubChem (CID 171724417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).