(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid

C31H29ClFN5O7 — CID 171560637

IUPAC(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid
SMILESC[C@H]1CN2CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)COC(=O)CCC2=O
InChIInChI=1S/C31H29ClFN5O7/c1-16-13-37-9-8-31(16,33)20-10-17(32)12-34-29(20)44-18-11-21(30(41)42)38(14-18)28-27-26(19-4-2-3-5-22(19)45-27)35-23(36-28)15-43-25(40)7-6-24(37)39/h2-5,10,12,16,18,21H,6-9,11,13-15H2,1H3,(H,41,42)/t16-,18-,21-,31+/m0/s1
InChIKeyVAELQRNGIBXLFY-IDDVCLSOSA-N
MW638.05 g/mol
LogP4.41
Rot. Bonds1

About (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid

(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid (PubChem CID 171560637) has the molecular formula C31H29ClFN5O7 and a molecular weight of 638.05 g/mol. Its IUPAC name is (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid
PubChem CID171560637
Molecular FormulaC31H29ClFN5O7
Molecular Weight638.05 g/mol
Exact Mass637.17
IUPAC Name(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid
SMILESC[C@H]1CN2CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)COC(=O)CCC2=O
InChIInChI=1S/C31H29ClFN5O7/c1-16-13-37-9-8-31(16,33)20-10-17(32)12-34-29(20)44-18-11-21(30(41)42)38(14-18)28-27-26(19-4-2-3-5-22(19)45-27)35-23(36-28)15-43-25(40)7-6-24(37)39/h2-5,10,12,16,18,21H,6-9,11,13-15H2,1H3,(H,41,42)/t16-,18-,21-,31+/m0/s1
InChIKeyVAELQRNGIBXLFY-IDDVCLSOSA-N
XLogP4.41
TPSA148.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.05
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),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,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The IUPAC name of (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid (CID 171560637) is (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The canonical SMILES for (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid is C[C@H]1CN2CC[C@]1(F)c1cc(Cl)cnc1O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)COC(=O)CCC2=O.
What is the InChIKey of (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The InChIKey is VAELQRNGIBXLFY-IDDVCLSOSA-N. The full InChI is InChI=1S/C31H29ClFN5O7/c1-16-13-37-9-8-31(16,33)20-10-17(32)12-34-29(20)44-18-11-21(30(41)42)38(14-18)28-27-26(19-4-2-3-5-22(19)45-27)35-23(36-28)15-43-25(40)7-6-24(37)39/h2-5,10,12,16,18,21H,6-9,11,13-15H2,1H3,(H,41,42)/t16-,18-,21-,31+/m0/s1.
What are the key properties of (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid?
(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid has a molecular weight of 638.05 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-27,30-dioxo-8,15,26-trioxa-6,12,23,31,36-pentazaheptacyclo[29.2.2.19,12.113,24.02,7.014,22.016,21]heptatriaconta-2(7),3,5,13(36),14(22),16,18,20,23-nonaene-11-carboxylic acid is sourced from PubChem (CID 171560637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).