(1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid

C34H36N6O6 — CID 174302297

IUPAC(1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
SMILESC[C@@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCCCOC2=O
InChIInChI=1S/C34H36N6O6/c1-20-18-38-15-14-24(20)40-25-11-6-5-10-23(25)35-33(40)45-21-17-26(32(41)42)39(19-21)31-30-29(22-9-4-7-12-27(22)46-30)36-28(37-31)13-3-2-8-16-44-34(38)43/h4-7,9-12,20-21,24,26H,2-3,8,13-19H2,1H3,(H,41,42)/t20-,21+,24-,26+/m1/s1
InChIKeyVQRWOAKIGDWWNQ-FAWCNTJRSA-N
MW624.70 g/mol
LogP5.58
Rot. Bonds1

About (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid

(1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid (PubChem CID 174302297) has the molecular formula C34H36N6O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid.

Molecular Properties

Compound Name(1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
PubChem CID174302297
Molecular FormulaC34H36N6O6
Molecular Weight624.70 g/mol
Exact Mass624.27
IUPAC Name(1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid
SMILESC[C@@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCCCOC2=O
InChIInChI=1S/C34H36N6O6/c1-20-18-38-15-14-24(20)40-25-11-6-5-10-23(25)35-33(40)45-21-17-26(32(41)42)39(19-21)31-30-29(22-9-4-7-12-27(22)46-30)36-28(37-31)13-3-2-8-16-44-34(38)43/h4-7,9-12,20-21,24,26H,2-3,8,13-19H2,1H3,(H,41,42)/t20-,21+,24-,26+/m1/s1
InChIKeyVQRWOAKIGDWWNQ-FAWCNTJRSA-N
XLogP5.58
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(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 (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The IUPAC name of (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid (CID 174302297) is (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid.
What is the SMILES notation for (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The canonical SMILES for (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid is C[C@@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCCCOC2=O.
What is the InChIKey of (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
The InChIKey is VQRWOAKIGDWWNQ-FAWCNTJRSA-N. The full InChI is InChI=1S/C34H36N6O6/c1-20-18-38-15-14-24(20)40-25-11-6-5-10-23(25)35-33(40)45-21-17-26(32(41)42)39(19-21)31-30-29(22-9-4-7-12-27(22)46-30)36-28(37-31)13-3-2-8-16-44-34(38)43/h4-7,9-12,20-21,24,26H,2-3,8,13-19H2,1H3,(H,41,42)/t20-,21+,24-,26+/m1/s1.
What are the key properties of (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid?
(1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid has a molecular weight of 624.70 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,14S,37R)-37-methyl-34-oxo-11,18,33-trioxa-2,9,15,26,35,40-hexazaoctacyclo[33.2.2.112,15.116,27.02,10.03,8.017,25.019,24]hentetraconta-3,5,7,9,16(40),17(25),19,21,23,26-decaene-14-carboxylic acid is sourced from PubChem (CID 174302297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).