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1182-06-5 molecular structure
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(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-yl benzoate

ChemBase ID: 108118
Molecular Formular: C34H48O2
Molecular Mass: 488.74372
Monoisotopic Mass: 488.36543078
SMILES and InChIs

SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccccc1
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CC=C2[C@]1(C)CC[C@@H](C2)OC(=O)c1ccccc1)C)C
InChI:
InChI=1S/C34H48O2/c1-23(2)10-9-11-24(3)29-16-17-30-28-15-14-26-22-27(36-32(35)25-12-7-6-8-13-25)18-20-33(26,4)31(28)19-21-34(29,30)5/h6-8,12-15,23-24,27,29-31H,9-11,16-22H2,1-5H3/t24-,27+,29-,30+,31+,33+,34-/m1/s1
InChIKey:
IHOQNBAZWVTKFK-BVBBTSNESA-N

Cite this record

CBID:108118 http://www.chembase.cn/molecule-108118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-yl benzoate
IUPAC Traditional name
7-dehydrocholesteryl benzoate
Synonyms
7-DEHYDROCHOLESTERYL BENZOATE
CAS Number
1182-06-5
EC Number
214-653-6
PubChem SID
162094047
PubChem CID
102013

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05206122 external link Add to cart Please log in.
Data Source Data ID
PubChem 102013 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.202609  LogD (pH = 7.4) 9.202609 
Log P 9.202609  Molar Refractivity 151.2885 cm3
Polarizability 59.297287 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05206122 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

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