5beta-Cholane-3alpha,7alpha,12alpha,24-tetrol

HCID 5284055
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Basic information

CAS
3758-71-2
Standard SMILES
C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey
BMSROUVLRAQRBY-YHEMGIGTSA-N
Molecular formula
C24H42O4
Average molar mass
394.6 g/mol
Monoisotopic mass
394.30830982

Names & identifiers

Preferred name
5beta-Cholane-3alpha,7alpha,12alpha,24-tetrol
IUPAC
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol

Names & synonyms

5beta-Cholane-3alpha,7alpha,12alpha,24-tetrolCHEMBL270703(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol3758-71-2ST 24:0;O4LMST040103023alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholaneSCHEMBL1972907BMSROUVLRAQRBY-YHEMGIGTSA-NCHEBI:168625DTXSID401278460BDBM50375567
Show more names
(3I+/-,5I(2),7I+/-,12I+/-)-Cholane-3,7,12,24-tetrol"(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-5-hydroxypentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol"

Database identifiers

CAS
3758-71-2
PubChem CID
5284055
DTXSID
DTXSID401278460
ChEMBL
CHEMBL270703
ChEBI
CHEBI:168625
Nikkaji
J1.252.269J

Properties

Computed structural propertiesFilling in

XLogP
3.8
Topological polar surface area
80.9 Ų
Hydrogen bond donors
4
Hydrogen bond acceptors
4
Rotatable bonds
4
Heavy atoms
28

Related reactions

1 records
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Compound notes

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