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123715-80-0 molecular structure
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(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-4-carbaldehyde

ChemBase ID: 169371
Molecular Formular: C23H32O5
Molecular Mass: 388.49718
Monoisotopic Mass: 388.22497412
SMILES and InChIs

SMILES:
c1c(c(cc2c1[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)OCOC)C)OCOC)C=O
Canonical SMILES:
COCO[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1cc(C=O)c(c2)OCOC
InChI:
InChI=1S/C23H32O5/c1-23-9-8-17-18(20(23)6-7-22(23)28-14-26-3)5-4-15-11-21(27-13-25-2)16(12-24)10-19(15)17/h10-12,17-18,20,22H,4-9,13-14H2,1-3H3/t17-,18+,20-,22-,23-/m0/s1
InChIKey:
PGRCGHQMTWFDPC-PAHONEIHSA-N

Cite this record

CBID:169371 http://www.chembase.cn/molecule-169371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-4-carbaldehyde
IUPAC Traditional name
(1S,10R,11S,14S,15S)-5,14-bis(methoxymethoxy)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-4-carbaldehyde
Synonyms
(17β)-3,17-Bis(methoxymethoxy)estra-1,3,5(10)-triene-2-carboxaldehyde
2-Formyl-3,17β-O-bis(methoxymethyl)estradiol
CAS Number
123715-80-0
PubChem SID
162263503
PubChem CID
10971128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F697750 external link Add to cart
PubChem 10971128 external link
Data Source Data ID Price
TRC
F697750 external link Add to cart Please log in.
Data Source Data ID
PubChem 10971128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3732753  LogD (pH = 7.4) 4.3732753 
Log P 4.3732753  Molar Refractivity 107.4282 cm3
Polarizability 42.105312 Å3 Polar Surface Area 53.99 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Pale Yellow Solid 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 - F697750 external link
Estradiol derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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