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534572-67-3 molecular structure
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(1'S,10'R,11'S,15'S)-5'-(benzyloxy)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2',4',6',12'-tetraene

ChemBase ID: 161477
Molecular Formular: C27H30O3
Molecular Mass: 402.5253
Monoisotopic Mass: 402.21949482
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(C1(C=C2)OCCO1)C)OCc1ccccc1
Canonical SMILES:
C[C@]12CC[C@H]3[C@H]([C@@H]1C=CC12OCCO1)CCc1c3ccc(c1)OCc1ccccc1
InChI:
InChI=1S/C27H30O3/c1-26-13-11-23-22-10-8-21(28-18-19-5-3-2-4-6-19)17-20(22)7-9-24(23)25(26)12-14-27(26)29-15-16-30-27/h2-6,8,10,12,14,17,23-25H,7,9,11,13,15-16,18H2,1H3/t23-,24-,25+,26+/m1/s1
InChIKey:
BSIINGMJTPRWBF-XPGKHFPBSA-N

Cite this record

CBID:161477 http://www.chembase.cn/molecule-161477.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,10'R,11'S,15'S)-5'-(benzyloxy)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2',4',6',12'-tetraene
IUPAC Traditional name
(1'S,10'R,11'S,15'S)-5'-(benzyloxy)-15'-methylspiro[1,3-dioxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-2',4',6',12'-tetraene
Synonyms
3-(Phenylmethoxy)-estra-1,3,5(10),15-tetraen-17-one Cyclic 1,2-Ethanediyl Acetal
3-O-Benzyl 15,16-Dehydro Estrone Monoethylene Ketal
CAS Number
534572-67-3
PubChem SID
162255612
PubChem CID
68616725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B234565 external link Add to cart
PubChem 68616725 external link
Data Source Data ID Price
TRC
B234565 external link Add to cart Please log in.
Data Source Data ID
PubChem 68616725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.3348985  LogD (pH = 7.4) 6.3348985 
Log P 6.3348985  Molar Refractivity 118.9629 cm3
Polarizability 46.30305 Å3 Polar Surface Area 27.69 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Apperance
Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B234565 external link
Estetrol intermediate.

REFERENCES

REFERENCES

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  • • Labaree, D., et al.: J. Med. Chem., 46, 1886 (2003)
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PATENTS

PATENTS

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INTERNET

INTERNET

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