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aluminium(3+) ion tris((1S,4aR,4bS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)
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ChemBase ID:
112278
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Molecular Formular:
C60H90AlO6
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Molecular Mass:
934.334538
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Monoisotopic Mass:
933.65527923
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SMILES and InChIs
SMILES:
[AlH3+3].[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C.[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C.[C@@H]12CCC(=CC1=CCC1[C@](C)(CCC[C@]21C)C(=O)[O-])C(C)C
Canonical SMILES:
CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.CC(C1=CC2=CCC3[C@]([C@@H]2CC1)(C)CCC[C@]3(C)C(=O)[O-])C.[AlH3+3]
InChI:
InChI=1S/3C20H30O2.Al/c3*1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22;/h3*7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22);/q;;;+3/p-3/t3*16-,17?,19-,20+;/m111./s1
InChIKey:
XJSKZONHSRMIBR-NYXUZVQTSA-K
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Cite this record
CBID:112278 http://www.chembase.cn/molecule-112278.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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aluminium(3+) ion tris((1S,4aR,4bS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylate)
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IUPAC Traditional name
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aluminium(3+) tris((1S,4aR,4bS)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate)
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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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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.589813
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H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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3.9930508
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LogD (pH = 7.4)
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2.2175677
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Log P
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4.952565
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Molar Refractivity
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102.0513 cm3
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Polarizability
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35.30517 Å3
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Polar Surface Area
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40.13 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent