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1232-80-0 molecular structure
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15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-4,5,13,14-tetrol

ChemBase ID: 104857
Molecular Formular: C18H24O4
Molecular Mass: 304.38076
Monoisotopic Mass: 304.16745925
SMILES and InChIs

SMILES:
CC12CCC3C(CCc4cc(O)c(O)cc34)C1CC(O)C2O
Canonical SMILES:
OC1CC2C(C1O)(C)CCC1C2CCc2c1cc(c(c2)O)O
InChI:
InChI=1S/C18H24O4/c1-18-5-4-10-11(13(18)8-16(21)17(18)22)3-2-9-6-14(19)15(20)7-12(9)10/h6-7,10-11,13,16-17,19-22H,2-5,8H2,1H3
InChIKey:
ZUGCDOZAVASBQT-UHFFFAOYSA-N

Cite this record

CBID:104857 http://www.chembase.cn/molecule-104857.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-4,5,13,14-tetrol
IUPAC Traditional name
15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-4,5,13,14-tetrol
Synonyms
2-HYDROXYESTRIOL
CAS Number
1232-80-0
PubChem SID
162091734
PubChem CID
5225094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02157438 external link Add to cart Please log in.
Data Source Data ID
PubChem 5225094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.670306  H Acceptors
H Donor LogD (pH = 5.5) 2.3670032 
LogD (pH = 7.4) 2.3647223  Log P 2.3670323 
Molar Refractivity 83.2471 cm3 Polarizability 32.54397 Å3
Polar Surface Area 80.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02157438 external link
(1,3,5[10]-Estratriene-2,3,16α,17β-tetrol; 2,3,16α,17β-Tetrahydroxy-1,3,5[10]-estratriene)
Off-white powder

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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