(1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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

C34H36FN5O7 — CID 171724375

IUPAC(1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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
SMILESCC(=O)c1cnc2c(c1)[C@@]1(F)CCN(C[C@@H]1C)C(=O)CCCOCCc1nc(c3oc4ccccc4c3n1)N1C[C@H](C[C@H]1C(=O)O)O2
InChIInChI=1S/C34H36FN5O7/c1-19-17-39-11-10-34(19,35)24-14-21(20(2)41)16-36-32(24)46-22-15-25(33(43)44)40(18-22)31-30-29(23-6-3-4-7-26(23)47-30)37-27(38-31)9-13-45-12-5-8-28(39)42/h3-4,6-7,14,16,19,22,25H,5,8-13,15,17-18H2,1-2H3,(H,43,44)/t19-,22-,25-,34+/m0/s1
InChIKeySNZFXYSLRWKISK-OMYOKQEQSA-N
MW645.69 g/mol
LogP4.47
Rot. Bonds2

About (1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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 171724375) has the molecular formula C34H36FN5O7 and a molecular weight of 645.69 g/mol. Its IUPAC name is (1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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 CID171724375
Molecular FormulaC34H36FN5O7
Molecular Weight645.69 g/mol
Exact Mass645.26
IUPAC Name(1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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
SMILESCC(=O)c1cnc2c(c1)[C@@]1(F)CCN(C[C@@H]1C)C(=O)CCCOCCc1nc(c3oc4ccccc4c3n1)N1C[C@H](C[C@H]1C(=O)O)O2
InChIInChI=1S/C34H36FN5O7/c1-19-17-39-11-10-34(19,35)24-14-21(20(2)41)16-36-32(24)46-22-15-25(33(43)44)40(18-22)31-30-29(23-6-3-4-7-26(23)47-30)37-27(38-31)9-13-45-12-5-8-28(39)42/h3-4,6-7,14,16,19,22,25H,5,8-13,15,17-18H2,1-2H3,(H,43,44)/t19-,22-,25-,34+/m0/s1
InChIKeySNZFXYSLRWKISK-OMYOKQEQSA-N
XLogP4.47
TPSA148.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.69
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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 171724375) is (1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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 CC(=O)c1cnc2c(c1)[C@@]1(F)CCN(C[C@@H]1C)C(=O)CCCOCCc1nc(c3oc4ccccc4c3n1)N1C[C@H](C[C@H]1C(=O)O)O2.
What is the InChIKey of (1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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 SNZFXYSLRWKISK-OMYOKQEQSA-N. The full InChI is InChI=1S/C34H36FN5O7/c1-19-17-39-11-10-34(19,35)24-14-21(20(2)41)16-36-32(24)46-22-15-25(33(43)44)40(18-22)31-30-29(23-6-3-4-7-26(23)47-30)37-27(38-31)9-13-45-12-5-8-28(39)42/h3-4,6-7,14,16,19,22,25H,5,8-13,15,17-18H2,1-2H3,(H,43,44)/t19-,22-,25-,34+/m0/s1.
What are the key properties of (1R,9S,11S,34S)-4-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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 645.69 g/mol, XLogP of 4.47, 2 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-acetyl-1-fluoro-34-methyl-31-oxo-8,15,27-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 171724375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).