K2B

(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE

Created:	2010-02-10
Last modified:	2011-06-04

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7 entries where K2B is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	7
Bond Count	75
Aromatic Bond Count	0

2D diagram of K2B

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Chemical Component Summary
Name	(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE
Systematic Name (OpenEye OEToolkits)	(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Formula	C₂₇ H₄₄ O
Molecular Weight	384.638
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C4C=C2C(C1CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4
SMILES	CACTVS	3.352	CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
SMILES	OpenEye OEToolkits	1.6.1	CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
Canonical SMILES	CACTVS	3.352	CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Canonical SMILES	OpenEye OEToolkits	1.6.1	CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI	InChI	1.03	InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey	InChI	1.03	NYOXRYYXRWJDKP-GYKMGIIDSA-N

Related Resource References

Resource Name	Reference
PubChem	91477
ChEMBL	CHEMBL63243
ChEBI	CHEBI:16175

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