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(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl undec-10-enoate
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ChemBase ID:
162697
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Molecular Formular:
C30H44O3
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Molecular Mass:
452.66856
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Monoisotopic Mass:
452.32904527
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SMILES and InChIs
SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC(=O)CCCCCCCCC=C)C)C
Canonical SMILES:
C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
InChI:
InChI=1S/C30H44O3/c1-4-5-6-7-8-9-10-11-12-28(32)33-27-16-15-25-24-14-13-22-21-23(31)17-19-29(22,2)26(24)18-20-30(25,27)3/h4,17,19,21,24-27H,1,5-16,18,20H2,2-3H3/t24-,25-,26-,27-,29-,30-/m0/s1
InChIKey:
AHMMSNQYOPMLSX-CNQKSJKFSA-N
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Cite this record
CBID:162697 http://www.chembase.cn/molecule-162697.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl undec-10-enoate
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IUPAC Traditional name
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Synonyms
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(17β)-17-[(1-Oxo-10-undecenyl)oxy]androsta-1,4-dien-3-one
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Boldefarm
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Equipoise
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Parenabol
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Vebonol
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Boldenone Undecylenate
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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
Acid pKa
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18.863604
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H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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7.757469
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LogD (pH = 7.4)
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7.757469
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Log P
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7.757469
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Molar Refractivity
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136.1536 cm3
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Polarizability
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53.196854 Å3
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Polar Surface Area
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43.37 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Le Bizec, B., et al.: Steroids, 71, 1078 (2006)
- • Cannizzo, F., et al.: J. Vet. Med. Sci., 69, 1109 (2006)
- • Thevis, M., et al.: J. Anal. Toxicol., 32, 232 (2006)
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PATENTS
PATENTS
PubChem Patent
Google Patent