tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

C31H47NO3SeSi — CID 139265419

IUPACtert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESCC12CC[C@@H]([Se]c3ccccc3[N+](=O)[O-])C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12
InChIInChI=1S/C31H47NO3SeSi/c1-29(2,3)37(6,7)35-28-15-14-24-23-13-12-21-20-22(36-27-11-9-8-10-26(27)32(33)34)16-18-30(21,4)25(23)17-19-31(24,28)5/h8-11,20,22-25,28H,12-19H2,1-7H3/t22-,23?,24?,25?,28?,30?,31?/m1/s1
InChIKeyWSZOSRHSDMFGKT-CVKKJWNMSA-N
MW588.77 g/mol
LogP8.07
Rot. Bonds5

About tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane

tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (PubChem CID 139265419) has the molecular formula C31H47NO3SeSi and a molecular weight of 588.77 g/mol. Its IUPAC name is tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
PubChem CID139265419
Molecular FormulaC31H47NO3SeSi
Molecular Weight588.77 g/mol
Exact Mass589.25
IUPAC Nametert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
SMILESCC12CC[C@@H]([Se]c3ccccc3[N+](=O)[O-])C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12
InChIInChI=1S/C31H47NO3SeSi/c1-29(2,3)37(6,7)35-28-15-14-24-23-13-12-21-20-22(36-27-11-9-8-10-26(27)32(33)34)16-18-30(21,4)25(23)17-19-31(24,28)5/h8-11,20,22-25,28H,12-19H2,1-7H3/t22-,23?,24?,25?,28?,30?,31?/m1/s1
InChIKeyWSZOSRHSDMFGKT-CVKKJWNMSA-N
XLogP8.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

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CID 23256524
[(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
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CID 125124666
(8S,9R,10R,13S,14R,17R)-17-[[(8R,9S,10S,13S,14R,17R)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxy-dimethylsilyl]oxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125124615
(8S,9R,10R,13S,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125038616
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-trimethylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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CID 11373238
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CID 70144991
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(8R,9S,10R,13S,14S,17R)-17-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1-pent-4-enyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane (CID 139265419) is tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is CC12CC[C@@H]([Se]c3ccccc3[N+](=O)[O-])C=C1CCC1C2CCC2(C)C(O[Si](C)(C)C(C)(C)C)CCC12.
What is the InChIKey of tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
The InChIKey is WSZOSRHSDMFGKT-CVKKJWNMSA-N. The full InChI is InChI=1S/C31H47NO3SeSi/c1-29(2,3)37(6,7)35-28-15-14-24-23-13-12-21-20-22(36-27-11-9-8-10-26(27)32(33)34)16-18-30(21,4)25(23)17-19-31(24,28)5/h8-11,20,22-25,28H,12-19H2,1-7H3/t22-,23?,24?,25?,28?,30?,31?/m1/s1.
What are the key properties of tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane?
tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane has a molecular weight of 588.77 g/mol, XLogP of 8.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(3R)-10,13-dimethyl-3-(2-nitrophenyl)selanyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane is sourced from PubChem (CID 139265419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).