(5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine

C23H38N2O2 — CID 91750562

IUPAC(5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine
SMILESCC[C@H]1CCC2C3CC[C@H]4CC(=NOC)CC[C@]4(C)C3C(=NOC)C[C@@]21C
InChIInChI=1S/C23H38N2O2/c1-6-15-8-10-19-18-9-7-16-13-17(24-26-4)11-12-22(16,2)21(18)20(25-27-5)14-23(15,19)3/h15-16,18-19,21H,6-14H2,1-5H3/t15-,16-,18?,19?,21?,22-,23+/m0/s1
InChIKeyACPIXOASZHBQJM-GOFRRPGKSA-N
MW374.57 g/mol
LogP5.67
Rot. Bonds3

About (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine

(5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine (PubChem CID 91750562) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine.

Molecular Properties

Compound Name(5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine
PubChem CID91750562
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name(5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine
SMILESCC[C@H]1CCC2C3CC[C@H]4CC(=NOC)CC[C@]4(C)C3C(=NOC)C[C@@]21C
InChIInChI=1S/C23H38N2O2/c1-6-15-8-10-19-18-9-7-16-13-17(24-26-4)11-12-22(16,2)21(18)20(25-27-5)14-23(15,19)3/h15-16,18-19,21H,6-14H2,1-5H3/t15-,16-,18?,19?,21?,22-,23+/m0/s1
InChIKeyACPIXOASZHBQJM-GOFRRPGKSA-N
XLogP5.67
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine with MolForge

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Related Compounds

(5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 91750578
(5R,10S,13S,17S)-N-methoxy-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine
CID 91750544
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
[(3R,5R,8S,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 99573683
(3R,5R,10S,13S)-N-methoxy-17-[N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-imine
CID 91753962
N-methoxy-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-11-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 552711
(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
CID 22296153
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
(5R,10S,11S,13S,17S)-N-methoxy-10,13-dimethyl-11-trimethylsilyloxy-17-[(1S)-1-trimethylsilyloxyethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 91750580
(Z,5S,8S,9S,10S,11S,13S,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10,13-dimethyl-11-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 20845425
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429
methyl (5S,8S,9S,10S,13S,14S,17S)-10,13-dimethyl-3,11-dioxo-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 99571399

Frequently Asked Questions

What is the IUPAC name of (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine?
The IUPAC name of (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine (CID 91750562) is (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine.
What is the SMILES notation for (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine?
The canonical SMILES for (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine is CC[C@H]1CCC2C3CC[C@H]4CC(=NOC)CC[C@]4(C)C3C(=NOC)C[C@@]21C.
What is the InChIKey of (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine?
The InChIKey is ACPIXOASZHBQJM-GOFRRPGKSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-6-15-8-10-19-18-9-7-16-13-17(24-26-4)11-12-22(16,2)21(18)20(25-27-5)14-23(15,19)3/h15-16,18-19,21H,6-14H2,1-5H3/t15-,16-,18?,19?,21?,22-,23+/m0/s1.
What are the key properties of (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine?
(5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine has a molecular weight of 374.57 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S,13R,17S)-17-ethyl-3-N,11-N-dimethoxy-10,13-dimethyl-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11-diimine is sourced from PubChem (CID 91750562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).