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108068-98-0 molecular structure
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hexyl (15R,16R,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate

ChemBase ID: 155665
Molecular Formular: C32H31N3O5
Molecular Mass: 537.60564
Monoisotopic Mass: 537.22637111
SMILES and InChIs

SMILES:
CCCCCCOC(=O)[C@]1(C[C@@H]2n3c4ccccc4c4c3c3c(c5ccccc5n3[C@@]1(O2)C)c1c4C(=O)NC1)O
Canonical SMILES:
CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
InChI:
InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23?,31-,32+/m1/s1
InChIKey:
ZHEHVZXPFVXKEY-LFXNRDPSSA-N

Cite this record

CBID:155665 http://www.chembase.cn/molecule-155665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexyl (15R,16R,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate
IUPAC Traditional name
hexyl (15R,16R,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate
Synonyms
(9S,10S,12R)-2,3,9,10,11,12-Hexahydro-10-hydroxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid hexyl ester
KT 5720
CAS Number
108068-98-0
MDL Number
MFCD00132118
PubChem SID
162249803
24896235
PubChem CID
16219545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
K3761 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.713091  H Acceptors
H Donor LogD (pH = 5.5) 5.6962414 
LogD (pH = 7.4) 5.696033  Log P 5.696244 
Molar Refractivity 149.1954 cm3 Polarizability 62.452038 Å3
Polar Surface Area 94.72 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
methanol: soluble5 mg/mL expand Show data source
Apperance
white to faint yellow powder expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
- expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Shipped in
wet ice expand Show data source
Empirical Formula (Hill Notation)
C32H31N3O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - K3761 external link
Biochem/physiol Actions
Specific, cell-permeable inhibitor of protein kinase A (PKA). No significant effect on protein kinase C (PKC), protein kinase G (PKG) or myosin light chain kinase (MLCK).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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