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57-88-5 molecular structure
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(1R,2S,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol

ChemBase ID: 4109
Molecular Formular: C27H46O
Molecular Mass: 386.65354
Monoisotopic Mass: 386.35486609
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(C)[C@@H]3CC[C@]12C
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)O)C)C
InChI:
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1
InChIKey:
HVYWMOMLDIMFJA-MFYRMPRMSA-N

Cite this record

CBID:4109 http://www.chembase.cn/molecule-4109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,5R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
IUPAC Traditional name
@cholesterol
Synonyms
Cholesterol
CAS Number
57-88-5
PubChem SID
160967541
46508234
PubChem CID
46937002

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 7.112889  LogD (pH = 7.4) 7.112889 
Log P 7.112889  Molar Refractivity 120.6165 cm3
Polarizability 47.977962 Å3 Polar Surface Area 20.23 Å2
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 18.20429 
Log P 7.02  LOG S -7.14 
Solubility (Water) 2.79e-05 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB04540 external link
Item Information
Drug Groups experimental
Description The principal sterol of all higher animals, distributed in body tissues, especially the brain and spinal cord, and in animal fats and oils. [PubChem]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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