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(1S,2R,5S,9S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol
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ChemBase ID:
170344
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Molecular Formular:
C27H46O2
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Molecular Mass:
402.65294
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Monoisotopic Mass:
402.34978071
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SMILES and InChIs
SMILES:
C1[C@@H](CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CCC1[C@@H](CCCC(C)C)C)C)O)O
Canonical SMILES:
CC(CCC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](O)C=C2[C@]1(C)CC[C@@H](C2)O)C)C
InChI:
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21?,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey:
OYXZMSRRJOYLLO-OCFRJRHVSA-N
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Cite this record
CBID:170344 http://www.chembase.cn/molecule-170344.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,9S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol
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IUPAC Traditional name
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(1S,2R,5S,9S,10S,11S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,9-diol
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Synonyms
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7α-Hydroxy Cholesterol
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(3β,7α)-Cholest-5-ene-3,7-diol
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7α-Hydroxycholest-5-en-3βol
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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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18.204233
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H Acceptors
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2
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H Donor
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2
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LogD (pH = 5.5)
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5.9600315
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LogD (pH = 7.4)
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5.9600315
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Log P
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5.9600315
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Molar Refractivity
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122.055 cm3
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Polarizability
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48.564686 Å3
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Polar Surface Area
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40.46 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Aydogmus, Z., et al.: Nat. Prod. Res., 18, 43 (1992)
- • Mao, S., et al.: J. Nat. Prod ., 69, 1209 (1992)
- • Shoji, T., et al.: J. Agric. Food Chem., 54, 884 (1992)
- • Notaro, G., et al.: J. Nat. Prod., 55, 1588 (1992)
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PATENTS
PATENTS
PubChem Patent
Google Patent