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(1S,2S,5S,7S,10R,11S,13S,14R,15S)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,13,14-triol
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ChemBase ID:
173025
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Molecular Formular:
C20H34O3
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Molecular Mass:
322.48216
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Monoisotopic Mass:
322.25079495
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SMILES and InChIs
SMILES:
C1[C@@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@]([C@H](C2)O)(O)C)C)C)O
Canonical SMILES:
O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@@H]([C@]2(C)O)O)C)C
InChI:
InChI=1S/C20H34O3/c1-18-8-6-13(21)10-12(18)4-5-14-15(18)7-9-19(2)16(14)11-17(22)20(19,3)23/h12-17,21-23H,4-11H2,1-3H3/t12-,13-,14+,15-,16-,17-,18-,19-,20-/m0/s1
InChIKey:
BFCTXQRHIFIDPO-MBYHYQHRSA-N
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Cite this record
CBID:173025 http://www.chembase.cn/molecule-173025.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,5S,7S,10R,11S,13S,14R,15S)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,13,14-triol
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IUPAC Traditional name
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(1S,2S,5S,7S,10R,11S,13S,14R,15S)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecane-5,13,14-triol
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Synonyms
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(3β,5α,16β,17β)-17-Methylandrostane-3,16,17-triol
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17-Methyl-5α-androstane-3β,16β,17β-triol
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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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13.490397
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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2.4094298
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LogD (pH = 7.4)
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2.4094296
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Log P
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2.4094298
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Molar Refractivity
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90.6309 cm3
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Polarizability
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36.50727 Å3
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Polar Surface Area
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60.69 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent