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(1R,2S,3'R,4S,5'R,6S,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3'-ol

HCID 178587487
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Basic information

CAS
24744-35-2
Standard SMILES
C[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC[C@H]6CCCC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@H](O)C1
InChIKey
CJJOKDVDUOLPDI-QVWQRUFVSA-N
Molecular formula
C27H44O3
Average molar mass
416.6 g/mol
Monoisotopic mass
416.32904526

Names & identifiers

Preferred name
(1R,2S,3'R,4S,5'R,6S,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3'-ol
IUPAC
(1R,2S,3'R,4S,5'R,6S,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3'-ol
English name
(23R,25R)-5α-Spirostan-23-ol
Molecular formula
C27H44O3
Molecular weight
416.64

Names & synonyms

(23R,25R)-5α-Spirostan-23-ol5α-Spirostan-23-ol, (22S,23R,25R)- (8CI)

Database identifiers

CAS
24744-35-2
PubChem CID
101287036
Nikkaji
J141.950A

Properties

Computed structural propertiesFilling in

XLogP
7.2
Topological polar surface area
38.7 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
0
Heavy atoms
30
Formal charge
0
Complexity
694

Physicochemical properties

Boiling point
524 · 524.0±40.0 °C(Predicted)
Density
1.11 · 1.11±0.1 g/cm3(Predicted)
pka
15.22 · 15.22±0.70(Predicted)

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