HC3

25-HYDROXYCHOLESTEROL

Created:	2005-05-10
Last modified:	2020-06-05

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10 entries where HC3 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	8
Bond Count	78
Aromatic Bond Count	0

2D diagram of HC3

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Chemical Component Summary
Name	25-HYDROXYCHOLESTEROL
Synonyms	(3BETA)-CHOLEST-5-ENE-3,25-DIOL
Systematic Name (OpenEye OEToolkits)	(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-heptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Formula	C₂₇ H₄₆ O₂
Molecular Weight	402.653
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	OC(C)(C)CCCC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
SMILES	CACTVS	3.341	C[CH](CCCC(C)(C)O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES	OpenEye OEToolkits	1.5.0	CC(CCCC(C)(C)O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Canonical SMILES	CACTVS	3.341	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.5.0	C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI	InChI	1.03	InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey	InChI	1.03	INBGSXNNRGWLJU-ZHHJOTBYSA-N

Drug Info: DrugBank

DrugBank ID	DB04705
Name	25-Hydroxycholesterol
Groups	experimental
Synonyms	Cholest-5-ene-3beta,25-diol 25-Hydroxycholesterol 5-Cholestene-3beta,25-diol
Categories	Cholestanes Cholestenes Fused-Ring Compounds Lipids Membrane Lipids Oxysterols Steroids Sterols
CAS number	2140-46-7

Related Resource References

Resource Name	Reference
Pharos	CHEMBL169046
PubChem	65094
ChEMBL	CHEMBL169046
ChEBI	CHEBI:42977

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