(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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

C31H31ClFN5O7 — CID 171724402

IUPAC(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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)COCCOCC2=O
InChIInChI=1S/C31H31ClFN5O7/c1-17-13-37-7-6-31(17,33)21-10-18(32)12-34-29(21)44-19-11-22(30(40)41)38(14-19)28-27-26(20-4-2-3-5-23(20)45-27)35-24(36-28)15-42-8-9-43-16-25(37)39/h2-5,10,12,17,19,22H,6-9,11,13-16H2,1H3,(H,40,41)/t17-,19-,22-,31+/m0/s1
InChIKeyQXMCHTSOEMGEKF-FJAWQDRRSA-N
MW640.07 g/mol
LogP4.12
Rot. Bonds1

About (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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-8,15,26,29-tetraoxa-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 171724402) has the molecular formula C31H31ClFN5O7 and a molecular weight of 640.07 g/mol. Its IUPAC name is (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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-8,15,26,29-tetraoxa-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 CID171724402
Molecular FormulaC31H31ClFN5O7
Molecular Weight640.07 g/mol
Exact Mass639.19
IUPAC Name(1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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)COCCOCC2=O
InChIInChI=1S/C31H31ClFN5O7/c1-17-13-37-7-6-31(17,33)21-10-18(32)12-34-29(21)44-19-11-22(30(40)41)38(14-19)28-27-26(20-4-2-3-5-23(20)45-27)35-24(36-28)15-42-8-9-43-16-25(37)39/h2-5,10,12,17,19,22H,6-9,11,13-16H2,1H3,(H,40,41)/t17-,19-,22-,31+/m0/s1
InChIKeyQXMCHTSOEMGEKF-FJAWQDRRSA-N
XLogP4.12
TPSA140.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.07
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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-8,15,26,29-tetraoxa-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-8,15,26,29-tetraoxa-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 171724402) is (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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-8,15,26,29-tetraoxa-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-8,15,26,29-tetraoxa-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)COCCOCC2=O.
What is the InChIKey of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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 QXMCHTSOEMGEKF-FJAWQDRRSA-N. The full InChI is InChI=1S/C31H31ClFN5O7/c1-17-13-37-7-6-31(17,33)21-10-18(32)12-34-29(21)44-19-11-22(30(40)41)38(14-19)28-27-26(20-4-2-3-5-23(20)45-27)35-24(36-28)15-42-8-9-43-16-25(37)39/h2-5,10,12,17,19,22H,6-9,11,13-16H2,1H3,(H,40,41)/t17-,19-,22-,31+/m0/s1.
What are the key properties of (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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-8,15,26,29-tetraoxa-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 640.07 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,34S)-4-chloro-1-fluoro-34-methyl-31-oxo-8,15,26,29-tetraoxa-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 171724402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).