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(1R,2R,5S,6S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane
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ChemBase ID:
156360
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Molecular Formular:
C30H52
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Molecular Mass:
412.73388
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Monoisotopic Mass:
412.40690166
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SMILES and InChIs
SMILES:
CC(C)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@H]1[C@@]2(CCCC1(C)C)C)C)C)C
Canonical SMILES:
CC([C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C)C
InChI:
InChI=1S/C30H52/c1-20(2)21-12-17-27(5)22(21)13-18-29(7)24(27)10-11-25-28(6)16-9-15-26(3,4)23(28)14-19-30(25,29)8/h20-25H,9-19H2,1-8H3/t21-,22-,23-,24+,25+,27-,28-,29+,30+/m0/s1
InChIKey:
ZRLNBWWGLOPJIC-CMCGXILPSA-N
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Cite this record
CBID:156360 http://www.chembase.cn/molecule-156360.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,2R,5S,6S,9S,10R,13R,14S,19S)-1,2,9,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosane
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IUPAC Traditional name
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(1R,2R,5S,6S,9S,10R,13R,14S,19S)-6-isopropyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.02,10.05,9.014,19]henicosane
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Synonyms
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21α(H)-A′-Neogammacerane
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17β(H),21α(H)-Hopane solution
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17β(H),21α(H)-藿烷 溶液
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CAS Number
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EC 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
H Acceptors
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0
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H Donor
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0
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LogD (pH = 5.5)
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9.026504
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LogD (pH = 7.4)
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9.026504
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Log P
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9.026504
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Molar Refractivity
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129.6153 cm3
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Polarizability
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52.43624 Å3
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Polar Surface Area
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0.0 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent