(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

C26H44N2O3Si — CID 91750542

IUPAC(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
SMILESCON=C1C[C@@]2(C)C(CC[C@@H]2C(C)=NOC)C2CCC3=C[C@@H](O[Si](C)(C)C)CC[C@]3(C)C12
InChIInChI=1S/C26H44N2O3Si/c1-17(27-29-4)21-11-12-22-20-10-9-18-15-19(31-32(6,7)8)13-14-25(18,2)24(20)23(28-30-5)16-26(21,22)3/h15,19-22,24H,9-14,16H2,1-8H3/t19-,20?,21+,22?,24?,25-,26+/m0/s1
InChIKeyZRSFJLPCGOXQFX-ARPZOEFLSA-N
MW460.74 g/mol
LogP6.42
Rot. Bonds5

About (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

(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 (PubChem CID 91750542) has the molecular formula C26H44N2O3Si and a molecular weight of 460.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91750542
Molecular FormulaC26H44N2O3Si
Molecular Weight460.74 g/mol
Exact Mass460.31
IUPAC Name(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
SMILESCON=C1C[C@@]2(C)C(CC[C@@H]2C(C)=NOC)C2CCC3=C[C@@H](O[Si](C)(C)C)CC[C@]3(C)C12
InChIInChI=1S/C26H44N2O3Si/c1-17(27-29-4)21-11-12-22-20-10-9-18-15-19(31-32(6,7)8)13-14-25(18,2)24(20)23(28-30-5)16-26(21,22)3/h15,19-22,24H,9-14,16H2,1-8H3/t19-,20?,21+,22?,24?,25-,26+/m0/s1
InChIKeyZRSFJLPCGOXQFX-ARPZOEFLSA-N
XLogP6.42
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.74
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(Z,8R,9S,10R,13S,14S)-N-methoxy-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 20845874
17-(N-methoxy-C-methylcarbonimidoyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91754113
[(E)-1-[(3R,8S,9S,10R,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino] (4-nitrophenyl) carbonate
CID 168883603
2-hydroxy-1-[17-hydroxy-3,11-bis(methoxyimino)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 71440103
(E,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-13-[(E)-methoxyiminomethyl]-17-[(E)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 20845913
(E)-1-[(3R,5S,10S,11S,13S,17S)-10,13-dimethyl-3,11-bis(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 91750106
(Z,8S,9S,10R,11S,13R,14S,17S)-N-methoxy-17-[(Z)-N-methoxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-10-methyl-11-trimethylsilyloxy-13-(trimethylsilyloxymethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-imine
CID 20845940
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON=C1C[C@@]2(C)C(CC[C@@H]2C(C)=NOC)C2CCC3=C[C@@H](O[Si](C)(C)C)CC[C@]3(C)C12.
What is the InChIKey of (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?
The InChIKey is ZRSFJLPCGOXQFX-ARPZOEFLSA-N. The full InChI is InChI=1S/C26H44N2O3Si/c1-17(27-29-4)21-11-12-22-20-10-9-18-15-19(31-32(6,7)8)13-14-25(18,2)24(20)23(28-30-5)16-26(21,22)3/h15,19-22,24H,9-14,16H2,1-8H3/t19-,20?,21+,22?,24?,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.74 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91750542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).