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(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
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ChemBase ID:
137412
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Molecular Formular:
C29H48O
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Molecular Mass:
412.69082
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Monoisotopic Mass:
412.37051616
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SMILES and InChIs
SMILES:
CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C)C(C)C
Canonical SMILES:
CC[C@@H](C(C)C)C=C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
InChI:
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,23-27,30H,7,11-18H2,1-6H3/t20-,21-,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey:
HCXVJBMSMIARIN-VJSFXXLFSA-N
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Cite this record
CBID:137412 http://www.chembase.cn/molecule-137412.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
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IUPAC Traditional name
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(1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
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Synonyms
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3β-Hydroxy-24-ethyl-5,22-cholestadiene
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5,22-Stigmastadien-3β-ol
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Stigmasterin
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Stigmasterol
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3β-羟基-24-乙基-5,22-胆甾二烯
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5,22-豆甾二烯-3β-醇
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豆固醇
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豆甾醇
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CAS Number
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EC Number
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MDL Number
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Beilstein 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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18.20429
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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7.482555
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LogD (pH = 7.4)
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7.482555
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Log P
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7.482555
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Molar Refractivity
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130.8827 cm3
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Polarizability
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51.43686 Å3
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Polar Surface Area
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20.23 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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PATENTS
PATENTS
PubChem Patent
Google Patent