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(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-ol
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ChemBase ID:
130221
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Molecular Formular:
C27H42O3
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Molecular Mass:
414.62058
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Monoisotopic Mass:
414.3133952
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SMILES and InChIs
SMILES:
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]2[C@@]3(CC[C@H]3[C@H]2CC=C2[C@@]3(CC[C@@H](C2)O)C)C)C)OC1
Canonical SMILES:
C[C@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C
InChI:
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3/t16-,17-,19-,20+,21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKey:
WQLVFSAGQJTQCK-CAKNJAFZSA-N
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Cite this record
CBID:130221 http://www.chembase.cn/molecule-130221.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosan]-18'-en-16'-ol
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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CHEMBL
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Chemspider ID
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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18.20429
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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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4.927305
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LogD (pH = 7.4)
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4.927305
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Log P
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4.927305
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Molar Refractivity
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120.2659 cm3
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Polarizability
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47.84818 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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0
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent