[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide

C28H37IN2O3 — CID 70690872

IUPAC[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC/C(=N\OC(=O)c1ccc[n+](C)c1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]
InChIInChI=1S/C28H37N2O3.HI/c1-18(29-33-26(32)19-6-5-15-30(4)17-19)23-9-10-24-22-8-7-20-16-21(31)11-13-27(20,2)25(22)12-14-28(23,24)3;/h5-6,15-17,22-25H,7-14H2,1-4H3;1H/q+1;/p-1/b29-18+;/t22-,23+,24-,25-,27-,28+;/m0./s1
InChIKeyAZWKFVTVGRHVNA-FJJKEFSNSA-M
MW576.52 g/mol
LogP2.20
Rot. Bonds3

About [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide

[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide (PubChem CID 70690872) has the molecular formula C28H37IN2O3 and a molecular weight of 576.52 g/mol. Its IUPAC name is [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide.

Molecular Properties

Compound Name[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide
PubChem CID70690872
Molecular FormulaC28H37IN2O3
Molecular Weight576.52 g/mol
Exact Mass576.18
IUPAC Name[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide
SMILESC/C(=N\OC(=O)c1ccc[n+](C)c1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]
InChIInChI=1S/C28H37N2O3.HI/c1-18(29-33-26(32)19-6-5-15-30(4)17-19)23-9-10-24-22-8-7-20-16-21(31)11-13-27(20,2)25(22)12-14-28(23,24)3;/h5-6,15-17,22-25H,7-14H2,1-4H3;1H/q+1;/p-1/b29-18+;/t22-,23+,24-,25-,27-,28+;/m0./s1
InChIKeyAZWKFVTVGRHVNA-FJJKEFSNSA-M
XLogP2.20
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.52
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide?
The IUPAC name of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide (CID 70690872) is [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide.
What is the SMILES notation for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide?
The canonical SMILES for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide is C/C(=N\OC(=O)c1ccc[n+](C)c1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-].
What is the InChIKey of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide?
The InChIKey is AZWKFVTVGRHVNA-FJJKEFSNSA-M. The full InChI is InChI=1S/C28H37N2O3.HI/c1-18(29-33-26(32)19-6-5-15-30(4)17-19)23-9-10-24-22-8-7-20-16-21(31)11-13-27(20,2)25(22)12-14-28(23,24)3;/h5-6,15-17,22-25H,7-14H2,1-4H3;1H/q+1;/p-1/b29-18+;/t22-,23+,24-,25-,27-,28+;/m0./s1.
What are the key properties of [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide?
[(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide has a molecular weight of 576.52 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethylideneamino] 1-methylpyridin-1-ium-3-carboxylate iodide is sourced from PubChem (CID 70690872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).