-
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
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
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
10.713091
|
H Acceptors
|
4
|
H Donor
|
2
|
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
|
7
|
Lipinski's Rule of Five
|
false
|
DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
K3761
|
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). |
PATENTS
PATENTS
PubChem Patent
Google Patent