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111358-88-4 molecular structure
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(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-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-nonaen-3-one

ChemBase ID: 172265
Molecular Formular: C26H21N3O4
Molecular Mass: 439.46264
Monoisotopic Mass: 439.15320617
SMILES and InChIs

SMILES:
c1ccc2c(c1)n1c3c2c2c(c4c3n(c3c4cccc3)[C@]3(O[C@@H]1C[C@@]3(CO)O)C)CNC2=O
Canonical SMILES:
OC[C@@]1(O)C[C@H]2O[C@]1(C)n1c3c4n2c2ccccc2c4c2c(c3c3c1cccc3)CNC2=O
InChI:
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18?,25-,26-/m0/s1
InChIKey:
UIARLYUEJFELEN-DMVVYWCZSA-N

Cite this record

CBID:172265 http://www.chembase.cn/molecule-172265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-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-nonaen-3-one
IUPAC Traditional name
(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-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-nonaen-3-one
Synonyms
(9S,10S,12R)-2,3,9,10,11,12-Hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-9,12-epoxy-1H-diindolo[1,2,3-fg:3’,2’,1’-kl]pyrrolo[3,4-i][1,6]benzodiazocin-1-one
A 154475.0
CEP 701
KT 5555
SP 924
Lestaurtinib
CAS Number
111358-88-4
PubChem SID
164228175
PubChem CID
126565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L329800 external link Add to cart
PubChem 126565 external link
Data Source Data ID Price
TRC
L329800 external link Add to cart Please log in.
Data Source Data ID
PubChem 126565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.286699  H Acceptors
H Donor LogD (pH = 5.5) 2.8648496 
LogD (pH = 7.4) 2.864844  Log P 2.8648498 
Molar Refractivity 121.4082 cm3 Polarizability 51.268646 Å3
Polar Surface Area 88.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
270-275°C (dec.) expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Photosensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L329800 external link
It is used for the treatment of pancreatic cancer and acute myelogenous leukaemia (AML).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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