(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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

C31H31ClFN5O6 — CID 171560453

IUPAC(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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)CCCOCC2=O
InChIInChI=1S/C31H31ClFN5O6/c1-17-14-37-9-8-31(17,33)21-11-18(32)13-34-29(21)43-19-12-22(30(40)41)38(15-19)28-27-26(20-5-2-3-6-23(20)44-27)35-24(36-28)7-4-10-42-16-25(37)39/h2-3,5-6,11,13,17,19,22H,4,7-10,12,14-16H2,1H3,(H,40,41)/t17-,19-,22-,31+/m0/s1
InChIKeyQECFIPAEVZIXOD-FJAWQDRRSA-N
MW624.07 g/mol
LogP4.53
Rot. Bonds1

About (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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-30-oxo-8,15,28-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 171560453) has the molecular formula C31H31ClFN5O6 and a molecular weight of 624.07 g/mol. Its IUPAC name is (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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-30-oxo-8,15,28-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 CID171560453
Molecular FormulaC31H31ClFN5O6
Molecular Weight624.07 g/mol
Exact Mass623.19
IUPAC Name(1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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)CCCOCC2=O
InChIInChI=1S/C31H31ClFN5O6/c1-17-14-37-9-8-31(17,33)21-11-18(32)13-34-29(21)43-19-12-22(30(40)41)38(15-19)28-27-26(20-5-2-3-6-23(20)44-27)35-24(36-28)7-4-10-42-16-25(37)39/h2-3,5-6,11,13,17,19,22H,4,7-10,12,14-16H2,1H3,(H,40,41)/t17-,19-,22-,31+/m0/s1
InChIKeyQECFIPAEVZIXOD-FJAWQDRRSA-N
XLogP4.53
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.07
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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-30-oxo-8,15,28-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-30-oxo-8,15,28-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 171560453) is (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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-30-oxo-8,15,28-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-30-oxo-8,15,28-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)CCCOCC2=O.
What is the InChIKey of (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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 QECFIPAEVZIXOD-FJAWQDRRSA-N. The full InChI is InChI=1S/C31H31ClFN5O6/c1-17-14-37-9-8-31(17,33)21-11-18(32)13-34-29(21)43-19-12-22(30(40)41)38(15-19)28-27-26(20-5-2-3-6-23(20)44-27)35-24(36-28)7-4-10-42-16-25(37)39/h2-3,5-6,11,13,17,19,22H,4,7-10,12,14-16H2,1H3,(H,40,41)/t17-,19-,22-,31+/m0/s1.
What are the key properties of (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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-30-oxo-8,15,28-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 624.07 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,11S,33S)-4-chloro-1-fluoro-33-methyl-30-oxo-8,15,28-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 171560453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).