[(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

C27H34INO3 — CID 10415072

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-propan-2-ylpyridin-1-ium-3-carboxylate iodide
SMILESCC(C)[n+]1cccc(C(=O)O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1.[I-]
InChIInChI=1S/C27H33NO3.HI/c1-17(2)28-14-4-5-19(16-28)26(30)31-25-11-10-24-23-8-6-18-15-20(29)7-9-21(18)22(23)12-13-27(24,25)3;/h4-5,7,9,14-17,22-25H,6,8,10-13H2,1-3H3;1H/t22-,23-,24+,25-,27+;/m1./s1
InChIKeyGNBUSCSUZBUOON-HIUQAGJGSA-N
MW547.48 g/mol
LogP2.35
Rot. Bonds3

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-propan-2-ylpyridin-1-ium-3-carboxylate iodide

[(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 (PubChem CID 10415072) has the molecular formula C27H34INO3 and a molecular weight of 547.48 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-propan-2-ylpyridin-1-ium-3-carboxylate iodide.

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-propan-2-ylpyridin-1-ium-3-carboxylate iodide
PubChem CID10415072
Molecular FormulaC27H34INO3
Molecular Weight547.48 g/mol
Exact Mass547.16
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-propan-2-ylpyridin-1-ium-3-carboxylate iodide
SMILESCC(C)[n+]1cccc(C(=O)O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1.[I-]
InChIInChI=1S/C27H33NO3.HI/c1-17(2)28-14-4-5-19(16-28)26(30)31-25-11-10-24-23-8-6-18-15-20(29)7-9-21(18)22(23)12-13-27(24,25)3;/h4-5,7,9,14-17,22-25H,6,8,10-13H2,1-3H3;1H/t22-,23-,24+,25-,27+;/m1./s1
InChIKeyGNBUSCSUZBUOON-HIUQAGJGSA-N
XLogP2.35
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-propan-2-ylpyridin-1-ium-3-carboxylate iodide with MolForge

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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-propylpyridin-1-ium-3-carboxylate
CID 10325182
[(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
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
[(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
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
[(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
[(8R,9S,13S,14S,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 11705846
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-methyl-4H-pyridine-3-carboxylate
CID 10091979
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169

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-propan-2-ylpyridin-1-ium-3-carboxylate iodide?
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-propan-2-ylpyridin-1-ium-3-carboxylate iodide (CID 10415072) 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-propan-2-ylpyridin-1-ium-3-carboxylate iodide.
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-propan-2-ylpyridin-1-ium-3-carboxylate iodide?
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-propan-2-ylpyridin-1-ium-3-carboxylate iodide is CC(C)[n+]1cccc(C(=O)O[C@@H]2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C)c1.[I-].
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-propan-2-ylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is GNBUSCSUZBUOON-HIUQAGJGSA-N. The full InChI is InChI=1S/C27H33NO3.HI/c1-17(2)28-14-4-5-19(16-28)26(30)31-25-11-10-24-23-8-6-18-15-20(29)7-9-21(18)22(23)12-13-27(24,25)3;/h4-5,7,9,14-17,22-25H,6,8,10-13H2,1-3H3;1H/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-propan-2-ylpyridin-1-ium-3-carboxylate iodide?
[(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 has a molecular weight of 547.48 g/mol, XLogP of 2.35, 3 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-propan-2-ylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 10415072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).