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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
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ChemBase ID:
161477
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Molecular Formular:
C27H30O3
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Molecular Mass:
402.5253
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Monoisotopic Mass:
402.21949482
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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
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Cite this record
CBID:161477 http://www.chembase.cn/molecule-161477.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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3-(Phenylmethoxy)-estra-1,3,5(10),15-tetraen-17-one Cyclic 1,2-Ethanediyl Acetal
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3-O-Benzyl 15,16-Dehydro Estrone Monoethylene Ketal
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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6.3348985
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LogD (pH = 7.4)
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6.3348985
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Log P
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6.3348985
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Molar Refractivity
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118.9629 cm3
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Polarizability
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46.30305 Å3
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Polar Surface Area
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27.69 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Physical Property
Safety Information
Product Information
Bioassay(PubChem)
Solubility
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Chloroform
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Show
data source
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Apperance
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Yellow Solid
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Show
data source
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent