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37414-03-2 molecular structure
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(1S,2S,5S,10S,11S,14R,15R)-2-(iodomethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

ChemBase ID: 125185
Molecular Formular: C27H45IO
Molecular Mass: 512.55007
Monoisotopic Mass: 512.25151406
SMILES and InChIs

SMILES:
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(CI)[C@H]3CC[C@]12C
Canonical SMILES:
IC[C@]12CC[C@@H](CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)O
InChI:
InChI=1S/C27H45IO/c1-18(2)6-5-7-19(3)23-10-11-24-22-9-8-20-16-21(29)12-15-27(20,17-28)25(22)13-14-26(23,24)4/h8,18-19,21-25,29H,5-7,9-17H2,1-4H3/t19-,21+,22+,23-,24+,25+,26-,27-/m1/s1
InChIKey:
FIOAEFCJGZJUPW-FTLVODPJSA-N

Cite this record

CBID:125185 http://www.chembase.cn/molecule-125185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,5S,10S,11S,14R,15R)-2-(iodomethyl)-15-methyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol
IUPAC Traditional name
19-iodocholesterol
Synonyms
19-Iodocholesterol
CAS Number
37414-03-2
PubChem SID
162219535
PubChem CID
21150757
ATC CODE
V09XA02
Chemspider ID
20086815
Wikipedia Title
19-Iodocholesterol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.204245  H Acceptors
H Donor LogD (pH = 5.5) 7.8024826 
LogD (pH = 7.4) 7.8024826  Log P 7.8024826 
Molar Refractivity 133.6744 cm3 Polarizability 52.6764 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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