(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

C23H38N2O2 — CID 91750544

IUPAC(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
SMILESCON=C1C[C@@]2(C)C(CC[C@@H]2C(C)=NOC)C2CC[C@H]3CCCC[C@]3(C)C12
InChIInChI=1S/C23H38N2O2/c1-15(24-26-4)18-11-12-19-17-10-9-16-8-6-7-13-22(16,2)21(17)20(25-27-5)14-23(18,19)3/h16-19,21H,6-14H2,1-5H3/t16-,17?,18-,19?,21?,22+,23-/m1/s1
InChIKeyMZWPWOPEEMZKBQ-YIOAUNFUSA-N
MW374.57 g/mol
LogP5.67
Rot. Bonds3

About (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

(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 (PubChem CID 91750544) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91750544
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name(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
SMILESCON=C1C[C@@]2(C)C(CC[C@@H]2C(C)=NOC)C2CC[C@H]3CCCC[C@]3(C)C12
InChIInChI=1S/C23H38N2O2/c1-15(24-26-4)18-11-12-19-17-10-9-16-8-6-7-13-22(16,2)21(17)20(25-27-5)14-23(18,19)3/h16-19,21H,6-14H2,1-5H3/t16-,17?,18-,19?,21?,22+,23-/m1/s1
InChIKeyMZWPWOPEEMZKBQ-YIOAUNFUSA-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 (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 with MolForge

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Related Compounds

1-[(5S,10S,11S,13S,17S)-10,13-dimethyl-11-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 91750584
(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
(3S,10R,13S,17S)-N-methoxy-17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-3-trimethylsilyloxy-1,2,3,6,7,8,9,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-imine
CID 91750542
N-[1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylidene]hydroxylamine
CID 90067851
(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
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-methylethanimine;ethane
CID 168883380
1-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone;molecular hydrogen
CID 145168942
1-[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 58853049
1-[(8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;hydrate
CID 140986703
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxyethanimine
CID 91746637
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
(E,5R,8R,9S,10S,13R,14S)-N-ethoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-15-imine
CID 172928379

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON=C1C[C@@]2(C)C(CC[C@@H]2C(C)=NOC)C2CC[C@H]3CCCC[C@]3(C)C12.
What is the InChIKey of (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?
The InChIKey is MZWPWOPEEMZKBQ-YIOAUNFUSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-15(24-26-4)18-11-12-19-17-10-9-16-8-6-7-13-22(16,2)21(17)20(25-27-5)14-23(18,19)3/h16-19,21H,6-14H2,1-5H3/t16-,17?,18-,19?,21?,22+,23-/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 91750544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).