HCD

(3alpha,8alpha)-cholest-5-ene-3,20-diol

Created:	2010-06-02
Last modified:	2021-03-01

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5 entries where HCD 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 HCD

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Chemical Component Summary
Name	(3alpha,8alpha)-cholest-5-ene-3,20-diol
Synonyms	20S-hydroxycholesterol
Systematic Name (OpenEye OEToolkits)	(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-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	12.01	OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
SMILES	CACTVS	3.370	CC(C)CCC[C](C)(O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
SMILES	OpenEye OEToolkits	1.7.0	CC(C)CCCC(C)(C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
Canonical SMILES	CACTVS	3.370	CC(C)CCC[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	1.7.0	CC(C)CCC[C@@](C)([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)O
InChI	InChI	1.03	InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey	InChI	1.03	MCKLJFJEQRYRQT-APGJSSKUSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL173898
PubChem	121935
ChEMBL	CHEMBL173898
ChEBI	CHEBI:1296

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.