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(1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one
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ChemBase ID:
155691
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Molecular Formular:
C27H44O6
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Molecular Mass:
464.63466
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Monoisotopic Mass:
464.31378913
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SMILES and InChIs
SMILES:
CC(C)CC[C@H](C(C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]1C2=CC(=O)[C@H]2[C@@]1(C[C@@H]([C@@H](C2)O)O)C)C)O)O)O
Canonical SMILES:
CC(CC[C@H](C([C@H]1CC[C@@]2([C@]1(C)CC[C@H]1C2=CC(=O)[C@H]2[C@]1(C)C[C@H](O)[C@@H](C2)O)O)(O)C)O)C
InChI:
InChI=1S/C27H44O6/c1-15(2)6-7-23(31)26(5,32)22-9-11-27(33)17-12-19(28)18-13-20(29)21(30)14-24(18,3)16(17)8-10-25(22,27)4/h12,15-16,18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,18-,20+,21-,22-,23+,24+,25+,26+,27+/m0/s1
InChIKey:
PJYYBCXMCWDUAZ-JJJZTNILSA-N
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Cite this record
CBID:155691 http://www.chembase.cn/molecule-155691.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,4S,5R,7R,11S,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-4,5,11-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-8-one
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IUPAC Traditional name
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Synonyms
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2β,3β,14α,20R,22R-Pentahydroxy-5β-cholest-7-en-6-one
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25-Deoxy-20-hydroxyecdysone
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25-Deoxyecdysterone
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Ponasterone A
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CAS 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
Acid pKa
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13.261564
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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2.080977
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LogD (pH = 7.4)
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2.0809762
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Log P
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2.080977
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Molar Refractivity
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127.0397 cm3
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Polarizability
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50.48899 Å3
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Polar Surface Area
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118.22 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
P3490
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Application Suitable as an inducer of ecdysone-inducible mammalian expression system. Biochem/physiol Actions Ponasterone A is an insect hormone, involved in regulating metamorphosis. |
PATENTS
PATENTS
PubChem Patent
Google Patent