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80373-86-0 molecular structure
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(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane

ChemBase ID: 126551
Molecular Formular: C24H42
Molecular Mass: 330.59028
Monoisotopic Mass: 330.32865134
SMILES and InChIs

SMILES:
C12CCCC[C@@]1([C@@H]1[C@H]([C@@H]3CC[C@@H]([C@@]3(C)CC1)[C@H](C)CCC)CC2)C
Canonical SMILES:
CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCCC2)C
InChI:
InChI=1S/C24H42/c1-5-8-17(2)20-12-13-21-19-11-10-18-9-6-7-15-23(18,3)22(19)14-16-24(20,21)4/h17-22H,5-16H2,1-4H3/t17-,18?,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey:
QSHQKIURKJITMZ-BRPMRXRMSA-N

Cite this record

CBID:126551 http://www.chembase.cn/molecule-126551.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-pentan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane
IUPAC Traditional name
cholane
Synonyms
Cholane
CAS Number
80373-86-0
PubChem SID
162220883
PubChem CID
6857530
CHEBI ID
35519
Chemspider ID
5256866
Wikipedia Title
Cholane

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.7290306  LogD (pH = 7.4) 7.7290306 
Log P 7.7290306  Molar Refractivity 104.3464 cm3
Polarizability 42.097454 Å3 Polar Surface Area 0.0 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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