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(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl heptanoate
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ChemBase ID:
146957
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Molecular Formular:
C34H58O2
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Molecular Mass:
498.82312
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Monoisotopic Mass:
498.4436811
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SMILES and InChIs
SMILES:
CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
Canonical SMILES:
CCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
InChI:
InChI=1S/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1
InChIKey:
KXWDMNPRHKRGKB-DYQRUOQXSA-N
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Cite this record
CBID:146957 http://www.chembase.cn/molecule-146957.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl heptanoate
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IUPAC Traditional name
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(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl heptanoate
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Synonyms
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Cholesteryl enanthate
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3β-Hydroxy-5-cholestene 3-heptanoate
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5-Cholesten-3β-ol 3-heptanoate
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Cholesteryl heptanoate
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3β-羟基-5-胆甾烯 3-庚酸酯
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5-胆甾烯-3β-醇 3-庚酸酯
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胆固醇庚酸酯
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CAS Number
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EC Number
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MDL 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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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10.0328245
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LogD (pH = 7.4)
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10.0328245
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Log P
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10.0328245
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Molar Refractivity
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152.7989 cm3
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Polarizability
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61.008537 Å3
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Polar Surface Area
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26.3 Å2
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Rotatable Bonds
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12
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent