(1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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

C35H39N7O5 — CID 174302327

IUPAC(1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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)CCCCCN(C)C2=O
InChIInChI=1S/C35H39N7O5/c1-21-19-40-17-15-25(21)42-26-12-7-6-11-24(26)36-34(42)46-22-18-27(33(43)44)41(20-22)32-31-30(23-10-5-8-13-28(23)47-31)37-29(38-32)14-4-3-9-16-39(2)35(40)45/h5-8,10-13,21-22,25,27H,3-4,9,14-20H2,1-2H3,(H,43,44)/t21-,22-,25-,27-/m0/s1
InChIKeyGDUUBHAPIWQHBR-CUBKFYFCSA-N
MW637.74 g/mol
LogP5.50
Rot. Bonds1

About (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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

(1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 174302327) has the molecular formula C35H39N7O5 and a molecular weight of 637.74 g/mol. Its IUPAC name is (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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(1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 CID174302327
Molecular FormulaC35H39N7O5
Molecular Weight637.74 g/mol
Exact Mass637.30
IUPAC Name(1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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)CCCCCN(C)C2=O
InChIInChI=1S/C35H39N7O5/c1-21-19-40-17-15-25(21)42-26-12-7-6-11-24(26)36-34(42)46-22-18-27(33(43)44)41(20-22)32-31-30(23-10-5-8-13-28(23)47-31)37-29(38-32)14-4-3-9-16-39(2)35(40)45/h5-8,10-13,21-22,25,27H,3-4,9,14-20H2,1-2H3,(H,43,44)/t21-,22-,25-,27-/m0/s1
InChIKeyGDUUBHAPIWQHBR-CUBKFYFCSA-N
XLogP5.50
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 174302327) is (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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)CCCCCN(C)C2=O.
What is the InChIKey of (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 GDUUBHAPIWQHBR-CUBKFYFCSA-N. The full InChI is InChI=1S/C35H39N7O5/c1-21-19-40-17-15-25(21)42-26-12-7-6-11-24(26)36-34(42)46-22-18-27(33(43)44)41(20-22)32-31-30(23-10-5-8-13-28(23)47-31)37-29(38-32)14-4-3-9-16-39(2)35(40)45/h5-8,10-13,21-22,25,27H,3-4,9,14-20H2,1-2H3,(H,43,44)/t21-,22-,25-,27-/m0/s1.
What are the key properties of (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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?
(1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 637.74 g/mol, XLogP of 5.50, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14S,37S)-33,37-dimethyl-34-oxo-11,18-dioxa-2,9,15,26,33,35,40-heptazaoctacyclo[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 174302327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).