[(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

C34H50N2O6Si — CID 168883603

About [(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

[(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 (PubChem CID 168883603) has the molecular formula C34H50N2O6Si and a molecular weight of 610.87 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 168883603
• Molecular Formula: C34H50N2O6Si
• Molecular Weight: 610.87 g/mol
• Exact Mass: 610.34
• IUPAC Name: [(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
• SMILES: C/C(=N\OC(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H50N2O6Si/c1-22(35-41-31(37)40-25-12-10-24(11-13-25)36(38)39)28-15-16-29-27-14-9-23-21-26(42-43(7,8)32(2,3)4)17-19-33(23,5)30(27)18-20-34(28,29)6/h10-13,21,26-30H,9,14-20H2,1-8H3/b35-22+/t26-,27+,28-,29+,30+,33+,34-/m1/s1
• InChIKey: PZAPOTBCHCMHET-VYKWXROLSA-N
• XLogP: 9.46
• TPSA: 100.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is C/C(=N\OC(=O)Oc1ccc([N+](=O)[O-])cc1)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(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?

The InChIKey is PZAPOTBCHCMHET-VYKWXROLSA-N. The full InChI is InChI=1S/C34H50N2O6Si/c1-22(35-41-31(37)40-25-12-10-24(11-13-25)36(38)39)28-15-16-29-27-14-9-23-21-26(42-43(7,8)32(2,3)4)17-19-33(23,5)30(27)18-20-34(28,29)6/h10-13,21,26-30H,9,14-20H2,1-8H3/b35-22+/t26-,27+,28-,29+,30+,33+,34-/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 610.87 g/mol, XLogP of 9.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 168883603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).