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5173-46-6 molecular structure
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(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione

ChemBase ID: 797599
Molecular Formular: C18H22O2
Molecular Mass: 270.36608
Monoisotopic Mass: 270.16197994
SMILES and InChIs

SMILES:
C[C@@]12C(=O)CC[C@H]1[C@@H]1CCC3=CC(=O)CCC3=C1CC2
Canonical SMILES:
O=C1CCC2=C3CC[C@]4([C@H]([C@@H]3CCC2=C1)CCC4=O)C
InChI:
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,15-16H,2-9H2,1H3/t15-,16+,18+/m1/s1
InChIKey:
BHTWZQKERRCPRZ-RYRKJORJSA-N

Cite this record

CBID:797599 http://www.chembase.cn/molecule-797599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione
IUPAC Traditional name
(10S,11S,15S)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-1,6-diene-5,14-dione
Synonyms
Estra-4,9-diene-3,17-dione
CAS Number
5173-46-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O8384 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O8384 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.007645  H Acceptors
H Donor LogD (pH = 5.5) 3.1796665 
LogD (pH = 7.4) 3.1796665  Log P 3.1796665 
Molar Refractivity 79.7158 cm3 Polarizability 30.629208 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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