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(1S,2R,5R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-yl acetate
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ChemBase ID:
168157
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Molecular Formular:
C30H46O2
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Molecular Mass:
438.68504
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Monoisotopic Mass:
438.34978071
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SMILES and InChIs
SMILES:
C1[C@H](CC2=CC=C3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](/C=C/[C@@H](C(C)C)C)C)C)OC(=O)C
Canonical SMILES:
CC(=O)O[C@@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C1)C
InChI:
InChI=1S/C30H46O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h8-11,19-21,24,26-28H,12-18H2,1-7H3/b9-8+/t20-,21+,24+,26+,27-,28-,29-,30+/m0/s1
InChIKey:
NGEVNHYPVVOXPB-YUDAZPPXSA-N
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Cite this record
CBID:168157 http://www.chembase.cn/molecule-168157.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-yl acetate
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IUPAC Traditional name
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(1S,2R,5R,11R,14R,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,9-dien-5-yl acetate
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Synonyms
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(3β,22E)-Ergosta-5,7,22-trien-3β-ol 3-Acetate
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Ergosta-5,7,22-trien-3β-ol Acetate
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Ergosteryl 3β-Acetate
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Ergosterol Acetate
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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
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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7.0735326
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LogD (pH = 7.4)
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7.0735326
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Log P
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7.0735326
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Molar Refractivity
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136.2832 cm3
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Polarizability
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53.153675 Å3
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Polar Surface Area
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26.3 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
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent