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108321-46-6 molecular structure
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(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 10-oxo-10-(pyren-4-yl)decanoate

ChemBase ID: 153346
Molecular Formular: C53H70O3
Molecular Mass: 755.1211
Monoisotopic Mass: 754.5324961
SMILES and InChIs

SMILES:
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)CCCCCCCCC(=O)c1cc2cccc3c2c2c1cccc2cc3)C)C
Canonical SMILES:
CC(CCC[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)OC(=O)CCCCCCCCC(=O)c1cc2cccc3c2c2c1cccc2cc3)C)C
InChI:
InChI=1S/C53H70O3/c1-35(2)15-12-16-36(3)45-27-28-46-43-26-25-40-34-41(29-31-52(40,4)47(43)30-32-53(45,46)5)56-49(55)22-11-9-7-6-8-10-21-48(54)44-33-39-19-13-17-37-23-24-38-18-14-20-42(44)51(38)50(37)39/h13-14,17-20,23-25,33,35-36,41,43,45-47H,6-12,15-16,21-22,26-32,34H2,1-5H3/t36-,41+,43+,45-,46+,47+,52+,53-/m1/s1
InChIKey:
RPIMPHZRMMYCJA-MVVUCVQOSA-N

Cite this record

CBID:153346 http://www.chembase.cn/molecule-153346.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 10-oxo-10-(pyren-4-yl)decanoate
IUPAC Traditional name
(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl 10-oxo-10-(pyren-4-yl)decanoate
Synonyms
3β-Hydroxy-5-cholestene 3-(10-[1-pyrene]-10-keto)decanoate
5-Cholesten-3β-ol 3-(10-[1-pyrene]-10-keto)decanoate
10-(1-Pyrene)-10-ketodecanoylcholesterol
3β-羟基-5-胆甾烯3-(10-[1-芘]-10-酮)癸酸酯
5-胆甾烯-3β-醇3-(10-[1-芘]-10-酮)癸酸酯
10-(1-芘)-10-酮癸酰基胆甾醇
CAS Number
108321-46-6
PubChem SID
162247485
PubChem CID
71311648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 71311648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.851528  H Acceptors
H Donor LogD (pH = 5.5) 14.11121 
LogD (pH = 7.4) 14.11121  Log P 14.11121 
Molar Refractivity 232.749 cm3 Polarizability 95.496376 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
~95% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C53H70O3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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