[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate

C27H34NO3+ — CID 10325182

IUPAC[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate
SMILESCCC[n+]1cccc(C(=O)O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C27H33NO3/c1-3-14-28-15-4-5-19(17-28)26(30)31-25-11-10-24-23-8-6-18-16-20(29)7-9-21(18)22(23)12-13-27(24,25)2/h4-5,7,9,15-17,22-25H,3,6,8,10-14H2,1-2H3/p+1/t22-,23-,24+,25-,27+/m1/s1
InChIKeyFHFCVHXUBMSCAA-NUPXYHBHSA-O
MW420.57 g/mol
LogP5.17
Rot. Bonds4

About [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate

[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate (PubChem CID 10325182) has the molecular formula C27H34NO3+ and a molecular weight of 420.57 g/mol. Its IUPAC name is [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate
PubChem CID10325182
Molecular FormulaC27H34NO3+
Molecular Weight420.57 g/mol
Exact Mass420.25
IUPAC Name[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate
SMILESCCC[n+]1cccc(C(=O)O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1
InChIInChI=1S/C27H33NO3/c1-3-14-28-15-4-5-19(17-28)26(30)31-25-11-10-24-23-8-6-18-16-20(29)7-9-21(18)22(23)12-13-27(24,25)2/h4-5,7,9,15-17,22-25H,3,6,8,10-14H2,1-2H3/p+1/t22-,23-,24+,25-,27+/m1/s1
InChIKeyFHFCVHXUBMSCAA-NUPXYHBHSA-O
XLogP5.17
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.57
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propan-2-ylpyridin-1-ium-3-carboxylate iodide
CID 10415072
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
[(8S,9S,13S,14S,17R)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 124919098
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
[(8R,9S,13S,14S,17S)-2,3-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 10249945
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740
[(8S,9R,13S,14R,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-phenylpropanoate
CID 3246103
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 3-phenylpropanoate
CID 4079593
[(17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-2H-pyridine-3-carboxylate
CID 11773781
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 68819295

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate?
The IUPAC name of [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate (CID 10325182) is [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate?
The canonical SMILES for [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate is CCC[n+]1cccc(C(=O)O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1.
What is the InChIKey of [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate?
The InChIKey is FHFCVHXUBMSCAA-NUPXYHBHSA-O. The full InChI is InChI=1S/C27H33NO3/c1-3-14-28-15-4-5-19(17-28)26(30)31-25-11-10-24-23-8-6-18-16-20(29)7-9-21(18)22(23)12-13-27(24,25)2/h4-5,7,9,15-17,22-25H,3,6,8,10-14H2,1-2H3/p+1/t22-,23-,24+,25-,27+/m1/s1.
What are the key properties of [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate?
[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate has a molecular weight of 420.57 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 10325182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).