[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide

C27H44INO4 — CID 10257494

IUPAC[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide
SMILESCC[N+](CC)(CC)COC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]
InChIInChI=1S/C27H44NO4.HI/c1-6-28(7-2,8-3)18-31-25(30)32-24-12-11-22-21-10-9-19-17-20(29)13-15-26(19,4)23(21)14-16-27(22,24)5;/h9,21-24H,6-8,10-18H2,1-5H3;1H/q+1;/p-1/t21-,22-,23-,24-,26-,27-;/m0./s1
InChIKeyBMRUXGRFGILYPQ-KLIUNZRDSA-M
MW573.56 g/mol
LogP2.88
Rot. Bonds6

About [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide

[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide (PubChem CID 10257494) has the molecular formula C27H44INO4 and a molecular weight of 573.56 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide
PubChem CID10257494
Molecular FormulaC27H44INO4
Molecular Weight573.56 g/mol
Exact Mass573.23
IUPAC Name[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide
SMILESCC[N+](CC)(CC)COC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]
InChIInChI=1S/C27H44NO4.HI/c1-6-28(7-2,8-3)18-31-25(30)32-24-12-11-22-21-10-9-19-17-20(29)13-15-26(19,4)23(21)14-16-27(22,24)5;/h9,21-24H,6-8,10-18H2,1-5H3;1H/q+1;/p-1/t21-,22-,23-,24-,26-,27-;/m0./s1
InChIKeyBMRUXGRFGILYPQ-KLIUNZRDSA-M
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide with MolForge

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Related Compounds

(10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) 2-(diaminomethylideneamino)acetate
CID 91310588
[2-[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 90801580
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-oxiran-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 102011611
methyl (4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 54414146
ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 91508744
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 124915159
10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163014763
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 124899343
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl-diethyl-prop-2-enylazanium
CID 10054051
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
(8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163087934
(8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163135633

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide (CID 10257494) is [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide is CC[N+](CC)(CC)COC(=O)O[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-].
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide?
The InChIKey is BMRUXGRFGILYPQ-KLIUNZRDSA-M. The full InChI is InChI=1S/C27H44NO4.HI/c1-6-28(7-2,8-3)18-31-25(30)32-24-12-11-22-21-10-9-19-17-20(29)13-15-26(19,4)23(21)14-16-27(22,24)5;/h9,21-24H,6-8,10-18H2,1-5H3;1H/q+1;/p-1/t21-,22-,23-,24-,26-,27-;/m0./s1.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide?
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide has a molecular weight of 573.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyloxymethyl-triethylazanium iodide is sourced from PubChem (CID 10257494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).