(1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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

C34H35ClN6O6 — CID 174302192

IUPAC(1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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)CCOCCCC2=O
InChIInChI=1S/C34H35ClN6O6/c1-19-17-39-12-10-24(19)41-25-9-8-20(35)15-23(25)36-34(41)46-21-16-26(33(43)44)40(18-21)32-31-30(22-5-2-3-6-27(22)47-31)37-28(38-32)11-14-45-13-4-7-29(39)42/h2-3,5-6,8-9,15,19,21,24,26H,4,7,10-14,16-18H2,1H3,(H,43,44)/t19-,21+,24-,26+/m1/s1
InChIKeyCOIZSQBUAOCLMK-PLNFTNRRSA-N
MW659.14 g/mol
LogP5.25
Rot. Bonds1

About (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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

(1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 174302192) has the molecular formula C34H35ClN6O6 and a molecular weight of 659.14 g/mol. Its IUPAC name is (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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(1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 CID174302192
Molecular FormulaC34H35ClN6O6
Molecular Weight659.14 g/mol
Exact Mass658.23
IUPAC Name(1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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)CCOCCCC2=O
InChIInChI=1S/C34H35ClN6O6/c1-19-17-39-12-10-24(19)41-25-9-8-20(35)15-23(25)36-34(41)46-21-16-26(33(43)44)40(18-21)32-31-30(22-5-2-3-6-27(22)47-31)37-28(38-32)11-14-45-13-4-7-29(39)42/h2-3,5-6,8-9,15,19,21,24,26H,4,7,10-14,16-18H2,1H3,(H,43,44)/t19-,21+,24-,26+/m1/s1
InChIKeyCOIZSQBUAOCLMK-PLNFTNRRSA-N
XLogP5.25
TPSA136.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.14
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 174302192) is (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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)CCOCCCC2=O.
What is the InChIKey of (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 COIZSQBUAOCLMK-PLNFTNRRSA-N. The full InChI is InChI=1S/C34H35ClN6O6/c1-19-17-39-12-10-24(19)41-25-9-8-20(35)15-23(25)36-34(41)46-21-16-26(33(43)44)40(18-21)32-31-30(22-5-2-3-6-27(22)47-31)37-28(38-32)11-14-45-13-4-7-29(39)42/h2-3,5-6,8-9,15,19,21,24,26H,4,7,10-14,16-18H2,1H3,(H,43,44)/t19-,21+,24-,26+/m1/s1.
What are the key properties of (1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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?
(1R,12S,14S,37R)-6-chloro-37-methyl-34-oxo-11,18,30-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 659.14 g/mol, XLogP of 5.25, 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)-6-chloro-37-methyl-34-oxo-11,18,30-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 174302192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).