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4651-46-1 molecular structure
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(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate

ChemBase ID: 305066
Molecular Formular: C31H50O2
Molecular Mass: 454.7275
Monoisotopic Mass: 454.38108084
SMILES and InChIs

SMILES:
C1[C@@H](C[C@H]2[C@](C1)([C@@H]1C(=CC2)[C@H]2[C@](CC1)([C@H](CC2)[C@H](C)/C=C/[C@H](C(C)C)CC)C)C)OC(=O)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]1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C
InChI:
InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h9-10,12,20-21,23-25,27-29H,8,11,13-19H2,1-7H3/b10-9+/t21-,23-,24+,25+,27-,28+,29+,30+,31-/m1/s1
InChIKey:
VQLULFBGTFJDEB-LSEHKVPYSA-N

Cite this record

CBID:305066 http://www.chembase.cn/molecule-305066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate
IUPAC Traditional name
(1R,2S,5S,7S,11R,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-yl acetate
Synonyms
NPD
alpha-Spinasterol acetate
CAS Number
4651-46-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01451
Data Source Data ID Price
BioBioPha
BBP01451 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.923681  LogD (pH = 7.4) 7.923681 
Log P 7.923681  Molar Refractivity 140.0342 cm3
Polarizability 55.23524 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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