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(1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-methylhept-2-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate
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ChemBase ID:
165621
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Molecular Formular:
C29H46O2
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Molecular Mass:
426.67434
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Monoisotopic Mass:
426.34978071
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SMILES and InChIs
SMILES:
C1[C@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1/C(=C\CCC(C)C)/C)C)OC(=O)C
Canonical SMILES:
CC(CC/C=C(\[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@H](C2)OC(=O)C)/C)C
InChI:
InChI=1S/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-10,19,23-27H,7-8,11-18H2,1-6H3/b20-9-/t23-,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey:
ZIGPUMCZEUYNPF-QIONHRLZSA-N
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Cite this record
CBID:165621 http://www.chembase.cn/molecule-165621.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-methylhept-2-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate
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IUPAC Traditional name
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(1S,2R,5R,10S,11S,14R,15S)-2,15-dimethyl-14-[(2Z)-6-methylhept-2-en-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate
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Synonyms
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(3β,20E)-Cholesta-5,20(22)-dien-3-ol 3-Acetate
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Cholesta-5,20(22)-dien-3β-ol Acetate
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20-Dehydro Cholesterol 3-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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7.148435
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LogD (pH = 7.4)
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7.148435
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Log P
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7.148435
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Molar Refractivity
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130.618 cm3
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Polarizability
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51.54375 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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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent