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75747-14-7 molecular structure
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13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate

ChemBase ID: 106167
Molecular Formular: C31H43N3O8
Molecular Mass: 585.68842
Monoisotopic Mass: 585.30501535
SMILES and InChIs

SMILES:
COC1CC(C)CC2=C(NCC=C)C(=O)C=C(NC(=O)/C(=C\C=C\C(OC)C(OC(=O)N)/C(=C/C(C)C1O)/C)/C)C2=O
Canonical SMILES:
C=CCNC1=C2CC(C)CC(OC)C(O)C(C)/C=C(\C)/C(C(/C=C/C=C(\C(=O)NC(=CC1=O)C2=O)/C)OC)OC(=O)N
InChI:
InChI=1S/C31H43N3O8/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35/h8-11,15-17,19,24-25,27,29,33,36H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38)
InChIKey:
AYUNIORJHRXIBJ-UHFFFAOYSA-N

Cite this record

CBID:106167 http://www.chembase.cn/molecule-106167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
IUPAC Traditional name
13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-19-(prop-2-en-1-ylamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
Synonyms
17-AAG
CAS Number
75747-14-7
PubChem SID
162089011
PubChem CID
5477572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02199656 external link Add to cart Please log in.
Data Source Data ID
PubChem 5477572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.775146  H Acceptors
H Donor LogD (pH = 5.5) 2.5650165 
LogD (pH = 7.4) 2.565015  Log P 2.5650165 
Molar Refractivity 163.5229 cm3 Polarizability 61.361977 Å3
Polar Surface Area 166.28 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
203-205°C expand Show data source
Storage Condition
-20°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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