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(1S,9R,10R,11S,14R,15S)-14-ethynyl-5,5-dimethoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-en-14-ol
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ChemBase ID:
178634
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Molecular Formular:
C23H34O3
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Molecular Mass:
358.51426
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Monoisotopic Mass:
358.25079495
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SMILES and InChIs
SMILES:
C1C(CC2=C(C1)[C@@H]1[C@@H]([C@@H](C2)C)[C@H]2[C@](CC1)([C@](CC2)(O)C#C)C)(OC)OC
Canonical SMILES:
COC1(OC)CCC2=C(C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C)C
InChI:
InChI=1S/C23H34O3/c1-6-22(24)11-9-19-20-15(2)13-16-14-23(25-4,26-5)12-8-17(16)18(20)7-10-21(19,22)3/h1,15,18-20,24H,7-14H2,2-5H3/t15-,18-,19+,20-,21+,22+/m1/s1
InChIKey:
UELCQPZSOLYWMG-LADQHVHVSA-N
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Cite this record
CBID:178634 http://www.chembase.cn/molecule-178634.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,9R,10R,11S,14R,15S)-14-ethynyl-5,5-dimethoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-en-14-ol
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IUPAC Traditional name
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(1S,9R,10R,11S,14R,15S)-14-ethynyl-5,5-dimethoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-2(7)-en-14-ol
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Synonyms
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(7α,17α)-3,3-Dimethoxy-7-methyl-19-norpregn-5(10)-en-20-yn-17-ol
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Tibolone 3-Dimethyl Ketal
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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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17.594913
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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3.5325093
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LogD (pH = 7.4)
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3.5325093
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Log P
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3.5325093
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Molar Refractivity
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103.9484 cm3
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Polarizability
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40.839405 Å3
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Polar Surface Area
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38.69 Å2
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Rotatable Bonds
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2
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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