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Dehydrocholic acid

C24H34O5 — CID 6674

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyOHXPGWPVLFPUSM-KLRNGDHRSA-N
MW402.53 g/mol
LogP4.07
Rot. Bonds4

About Dehydrocholic acid

Dehydrocholic acid (PubChem CID 6674) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound NameDehydrocholic acid
PubChem CID6674
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESC[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKeyOHXPGWPVLFPUSM-KLRNGDHRSA-N
XLogP4.07
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Lithocholic Acid
CID 9903
Mestanolone
CID 10633
Ganaxolone
CID 6918305
Hyodeoxycholic Acid
CID 5283820
Sodium Deoxycholate
CID 23668196
Alfadolone Acetate
CID 24733
Dehydrocholate Sodium
CID 23675007

Frequently Asked Questions

What is the IUPAC name of Dehydrocholic acid?
The IUPAC name of Dehydrocholic acid (CID 6674) is (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for Dehydrocholic acid?
The canonical SMILES for Dehydrocholic acid is C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of Dehydrocholic acid?
The InChIKey is OHXPGWPVLFPUSM-KLRNGDHRSA-N. The full InChI is InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1.
What are the key properties of Dehydrocholic acid?
Dehydrocholic acid has a molecular weight of 402.53 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Dehydrocholic acid is sourced from PubChem (CID 6674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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