(1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid

C34H33ClF2N6O6 — CID 174302314

IUPAC(1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
SMILESC[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)OCCCCC2=O
InChIInChI=1S/C34H33ClF2N6O6/c1-18-16-41-12-11-23(18)43-24-10-9-19(35)14-22(24)38-33(43)48-20-15-25(31(45)46)42(17-20)30-29-28(21-6-2-3-7-26(21)49-29)39-32(40-30)34(36,37)47-13-5-4-8-27(41)44/h2-3,6-7,9-10,14,18,20,23,25H,4-5,8,11-13,15-17H2,1H3,(H,45,46)/t18-,20-,23-,25-/m0/s1
InChIKeyOKJAHVJQYYCGFA-PMYHVQSLSA-N
MW695.12 g/mol
LogP6.15
Rot. Bonds1

About (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid

(1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid (PubChem CID 174302314) has the molecular formula C34H33ClF2N6O6 and a molecular weight of 695.12 g/mol. Its IUPAC name is (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid.

Molecular Properties

Compound Name(1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
PubChem CID174302314
Molecular FormulaC34H33ClF2N6O6
Molecular Weight695.12 g/mol
Exact Mass694.21
IUPAC Name(1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
SMILESC[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)OCCCCC2=O
InChIInChI=1S/C34H33ClF2N6O6/c1-18-16-41-12-11-23(18)43-24-10-9-19(35)14-22(24)38-33(43)48-20-15-25(31(45)46)42(17-20)30-29-28(21-6-2-3-7-26(21)49-29)39-32(40-30)34(36,37)47-13-5-4-8-27(41)44/h2-3,6-7,9-10,14,18,20,23,25H,4-5,8,11-13,15-17H2,1H3,(H,45,46)/t18-,20-,23-,25-/m0/s1
InChIKeyOKJAHVJQYYCGFA-PMYHVQSLSA-N
XLogP6.15
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The IUPAC name of (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid (CID 174302314) is (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid.
What is the SMILES notation for (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The canonical SMILES for (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid is C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)OCCCCC2=O.
What is the InChIKey of (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The InChIKey is OKJAHVJQYYCGFA-PMYHVQSLSA-N. The full InChI is InChI=1S/C34H33ClF2N6O6/c1-18-16-41-12-11-23(18)43-24-10-9-19(35)14-22(24)38-33(43)48-20-15-25(31(45)46)42(17-20)30-29-28(21-6-2-3-7-26(21)49-29)39-32(40-30)34(36,37)47-13-5-4-8-27(41)44/h2-3,6-7,9-10,14,18,20,23,25H,4-5,8,11-13,15-17H2,1H3,(H,45,46)/t18-,20-,23-,25-/m0/s1.
What are the key properties of (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
(1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid has a molecular weight of 695.12 g/mol, XLogP of 6.15, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14S,37S)-6-chloro-28,28-difluoro-37-methyl-34-oxo-11,18,29-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3(8),4,6,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid is sourced from PubChem (CID 174302314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).