(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid

C32H33ClFN5O6 — CID 171724457

IUPAC(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),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)CCCCOCC2=O
InChIInChI=1S/C32H33ClFN5O6/c1-18-15-38-10-9-32(18,34)22-12-19(33)14-35-30(22)44-20-13-23(31(41)42)39(16-20)29-28-27(21-6-2-3-7-24(21)45-28)36-25(37-29)8-4-5-11-43-17-26(38)40/h2-3,6-7,12,14,18,20,23H,4-5,8-11,13,15-17H2,1H3,(H,41,42)/t18-,20-,23-,32+/m0/s1
InChIKeyPQBBWMGSFSIXQZ-NQEPCSKSSA-N
MW638.10 g/mol
LogP4.92
Rot. Bonds1

About (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid

(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid (PubChem CID 171724457) has the molecular formula C32H33ClFN5O6 and a molecular weight of 638.10 g/mol. Its IUPAC name is (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid
PubChem CID171724457
Molecular FormulaC32H33ClFN5O6
Molecular Weight638.10 g/mol
Exact Mass637.21
IUPAC Name(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),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)CCCCOCC2=O
InChIInChI=1S/C32H33ClFN5O6/c1-18-15-38-10-9-32(18,34)22-12-19(33)14-35-30(22)44-20-13-23(31(41)42)39(16-20)29-28-27(21-6-2-3-7-24(21)45-28)36-25(37-29)8-4-5-11-43-17-26(38)40/h2-3,6-7,12,14,18,20,23H,4-5,8-11,13,15-17H2,1H3,(H,41,42)/t18-,20-,23-,32+/m0/s1
InChIKeyPQBBWMGSFSIXQZ-NQEPCSKSSA-N
XLogP4.92
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.10
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),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,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The IUPAC name of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid (CID 171724457) is (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The canonical SMILES for (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),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)CCCCOCC2=O.
What is the InChIKey of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
The InChIKey is PQBBWMGSFSIXQZ-NQEPCSKSSA-N. The full InChI is InChI=1S/C32H33ClFN5O6/c1-18-15-38-10-9-32(18,34)22-12-19(33)14-35-30(22)44-20-13-23(31(41)42)39(16-20)29-28-27(21-6-2-3-7-24(21)45-28)36-25(37-29)8-4-5-11-43-17-26(38)40/h2-3,6-7,12,14,18,20,23H,4-5,8-11,13,15-17H2,1H3,(H,41,42)/t18-,20-,23-,32+/m0/s1.
What are the key properties of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid?
(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid has a molecular weight of 638.10 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,29-trioxa-6,12,23,32,37-pentazaheptacyclo[30.2.2.19,12.113,24.02,7.014,22.016,21]octatriaconta-2(7),3,5,13(37),14(22),16,18,20,23-nonaene-11-carboxylic acid is sourced from PubChem (CID 171724457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).