[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium

C26H38NO5+ — CID 11871647

IUPAC[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
SMILESC[C@]12CC[C@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C
InChIInChI=1S/C26H38NO5/c1-24-11-8-18(28)14-17(24)6-7-19-20(24)9-12-25(2)21(19)10-13-26(25,31)22(29)16-32-23(30)15-27(3,4)5/h8,11,14,19-21,31H,6-7,9-10,12-13,15-16H2,1-5H3/q+1/t19-,20-,21-,24+,25-,26-/m0/s1
InChIKeyLTNKVLZWZNPXCS-ODKAPRIQSA-N
MW444.59 g/mol
LogP2.84
Rot. Bonds5

About [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium

[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium (PubChem CID 11871647) has the molecular formula C26H38NO5+ and a molecular weight of 444.59 g/mol. Its IUPAC name is [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
PubChem CID11871647
Molecular FormulaC26H38NO5+
Molecular Weight444.59 g/mol
Exact Mass444.27
IUPAC Name[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
SMILESC[C@]12CC[C@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C
InChIInChI=1S/C26H38NO5/c1-24-11-8-18(28)14-17(24)6-7-19-20(24)9-12-25(2)21(19)10-13-26(25,31)22(29)16-32-23(30)15-27(3,4)5/h8,11,14,19-21,31H,6-7,9-10,12-13,15-16H2,1-5H3/q+1/t19-,20-,21-,24+,25-,26-/m0/s1
InChIKeyLTNKVLZWZNPXCS-ODKAPRIQSA-N
XLogP2.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium 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

[2-[(8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-nitrobenzoate
CID 125029039
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8S,9R,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 129009900
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 5-aminopentanoate
CID 171573312
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70638111
3-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropane-1-sulfonic acid
CID 57001210
[2-[(8R,9R,10R,11S,13R,14R,17S)-11-acetyloxy-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 124900923
[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 6-aminohexanoate;hydrochloride
CID 171573407
[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 67938749

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium (CID 11871647) is [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium is C[C@]12CC[C@H]3[C@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)C[N+](C)(C)C.
What is the InChIKey of [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?
The InChIKey is LTNKVLZWZNPXCS-ODKAPRIQSA-N. The full InChI is InChI=1S/C26H38NO5/c1-24-11-8-18(28)14-17(24)6-7-19-20(24)9-12-25(2)21(19)10-13-26(25,31)22(29)16-32-23(30)15-27(3,4)5/h8,11,14,19-21,31H,6-7,9-10,12-13,15-16H2,1-5H3/q+1/t19-,20-,21-,24+,25-,26-/m0/s1.
What are the key properties of [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?
[2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium has a molecular weight of 444.59 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[(8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 11871647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).