LHP

(3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid

Created:	2013-02-08
Last modified:	2021-03-01

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1 entries where LHP is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	75
Chiral Atom Count	9
Bond Count	78
Aromatic Bond Count	0

2D diagram of LHP

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Chemical Component Summary
Name	(3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid
Synonyms	Lithocholic acid propionate
Systematic Name (OpenEye OEToolkits)	(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-propanoyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Formula	C₂₇ H₄₄ O₄
Molecular Weight	432.636
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)CC)CC1CC2)C)CC3)CC4)C)C
SMILES	CACTVS	3.370	CCC(=O)O[CH]1CC[C]2(C)[CH](CC[CH]3[CH]4CC[CH]([CH](C)CCC(O)=O)[C]4(C)CC[CH]23)C1
SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C3CCC4C(C)CCC(=O)O)C)C
Canonical SMILES	CACTVS	3.370	CCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(O)=O)[C@@]4(C)CC[C@H]23)C1
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(=O)O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)C
InChI	InChI	1.03	InChI=1S/C27H44O4/c1-5-25(30)31-19-12-14-26(3)18(16-19)7-8-20-22-10-9-21(17(2)6-11-24(28)29)27(22,4)15-13-23(20)26/h17-23H,5-16H2,1-4H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1
InChIKey	InChI	1.03	RDIKLWFVJHJCMN-RMXYKXGFSA-N

Related Resource References

Resource Name	Reference
PubChem	25102848

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