(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

C28H53NO3Si2 — CID 91750580

IUPAC(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
SMILESCON=C1CC[C@]2(C)C3C(O[Si](C)(C)C)C[C@@]4(C)C(CC[C@@H]4[C@H](C)O[Si](C)(C)C)C3CC[C@@H]2C1
InChIInChI=1S/C28H53NO3Si2/c1-19(31-33(5,6)7)23-13-14-24-22-12-11-20-17-21(29-30-4)15-16-27(20,2)26(22)25(18-28(23,24)3)32-34(8,9)10/h19-20,22-26H,11-18H2,1-10H3/t19-,20+,22?,23+,24?,25?,26?,27-,28+/m0/s1
InChIKeyPNHAIJSHVMDURX-XGNQBWIXSA-N
MW507.91 g/mol
LogP7.72
Rot. Bonds6

About (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

(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 (PubChem CID 91750580) has the molecular formula C28H53NO3Si2 and a molecular weight of 507.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91750580
Molecular FormulaC28H53NO3Si2
Molecular Weight507.91 g/mol
Exact Mass507.36
IUPAC Name(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
SMILESCON=C1CC[C@]2(C)C3C(O[Si](C)(C)C)C[C@@]4(C)C(CC[C@@H]4[C@H](C)O[Si](C)(C)C)C3CC[C@@H]2C1
InChIInChI=1S/C28H53NO3Si2/c1-19(31-33(5,6)7)23-13-14-24-22-12-11-20-17-21(29-30-4)15-16-27(20,2)26(22)25(18-28(23,24)3)32-34(8,9)10/h19-20,22-26H,11-18H2,1-10H3/t19-,20+,22?,23+,24?,25?,26?,27-,28+/m0/s1
InChIKeyPNHAIJSHVMDURX-XGNQBWIXSA-N
XLogP7.72
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.91
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-17-[(1S)-1,2-bis(trimethylsilyloxy)ethyl]-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-yl]oxy-trimethylsilane
CID 22211923
[(3S,5S,10S,13S,17S)-10,13-dimethyl-17-[(1S)-1-trimethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 91749002
[(3R,5S)-10,13-dimethyl-17-[(1S)-1-trimethylsilyloxyethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 6430190
(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
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
(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
(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
(Z)-1-[(3R,5R,8S,9S,10S,11S,13S,14S,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-methoxy-2-trimethylsilyloxyethanimine
CID 21159472
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-methoxy-2-trimethylsilyloxyethanimine
CID 91753958
methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 91747265

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON=C1CC[C@]2(C)C3C(O[Si](C)(C)C)C[C@@]4(C)C(CC[C@@H]4[C@H](C)O[Si](C)(C)C)C3CC[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is PNHAIJSHVMDURX-XGNQBWIXSA-N. The full InChI is InChI=1S/C28H53NO3Si2/c1-19(31-33(5,6)7)23-13-14-24-22-12-11-20-17-21(29-30-4)15-16-27(20,2)26(22)25(18-28(23,24)3)32-34(8,9)10/h19-20,22-26H,11-18H2,1-10H3/t19-,20+,22?,23+,24?,25?,26?,27-,28+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 507.91 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91750580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).