(1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid

C32H32ClF2N5O6 — CID 171724449

IUPAC(1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-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(nc3c1oc1cc(F)ccc13)CCCCOCC2=O
InChIInChI=1S/C32H32ClF2N5O6/c1-17-14-39-8-7-32(17,35)22-10-18(33)13-36-30(22)45-20-12-23(31(42)43)40(15-20)29-28-27(21-6-5-19(34)11-24(21)46-28)37-25(38-29)4-2-3-9-44-16-26(39)41/h5-6,10-11,13,17,20,23H,2-4,7-9,12,14-16H2,1H3,(H,42,43)/t17-,20-,23-,32+/m0/s1
InChIKeyAJINFWRBWMUCQJ-IOZNNFIVSA-N
MW656.09 g/mol
LogP5.06
Rot. Bonds1

About (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid

(1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid (PubChem CID 171724449) has the molecular formula C32H32ClF2N5O6 and a molecular weight of 656.09 g/mol. Its IUPAC name is (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid.

Molecular Properties

Compound Name(1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid
PubChem CID171724449
Molecular FormulaC32H32ClF2N5O6
Molecular Weight656.09 g/mol
Exact Mass655.20
IUPAC Name(1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-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(nc3c1oc1cc(F)ccc13)CCCCOCC2=O
InChIInChI=1S/C32H32ClF2N5O6/c1-17-14-39-8-7-32(17,35)22-10-18(33)13-36-30(22)45-20-12-23(31(42)43)40(15-20)29-28-27(21-6-5-19(34)11-24(21)46-28)37-25(38-29)4-2-3-9-44-16-26(39)41/h5-6,10-11,13,17,20,23H,2-4,7-9,12,14-16H2,1H3,(H,42,43)/t17-,20-,23-,32+/m0/s1
InChIKeyAJINFWRBWMUCQJ-IOZNNFIVSA-N
XLogP5.06
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.09
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-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-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid?
The IUPAC name of (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid (CID 171724449) is (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid.
What is the SMILES notation for (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid?
The canonical SMILES for (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-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(nc3c1oc1cc(F)ccc13)CCCCOCC2=O.
What is the InChIKey of (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid?
The InChIKey is AJINFWRBWMUCQJ-IOZNNFIVSA-N. The full InChI is InChI=1S/C32H32ClF2N5O6/c1-17-14-39-8-7-32(17,35)22-10-18(33)13-36-30(22)45-20-12-23(31(42)43)40(15-20)29-28-27(21-6-5-19(34)11-24(21)46-28)37-25(38-29)4-2-3-9-44-16-26(39)41/h5-6,10-11,13,17,20,23H,2-4,7-9,12,14-16H2,1H3,(H,42,43)/t17-,20-,23-,32+/m0/s1.
What are the key properties of (1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid?
(1R,9S,11S,34S)-4-chloro-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid has a molecular weight of 656.09 g/mol, XLogP of 5.06, 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-1,18-difluoro-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(21),17,19,23-nonaene-11-carboxylic acid is sourced from PubChem (CID 171724449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).