(E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine

C32H64N2O4Si4 — CID 91751617

About (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine

(E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine (PubChem CID 91751617) has the molecular formula C32H64N2O4Si4 and a molecular weight of 653.22 g/mol. Its IUPAC name is (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine.

Molecular Properties

• Compound Name: (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine
• PubChem CID: 91751617
• Molecular Formula: C32H64N2O4Si4
• Molecular Weight: 653.22 g/mol
• Exact Mass: 652.39
• IUPAC Name: (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine
• SMILES: C[C@]12C/C(=N\O[Si](C)(C)C)C3C(CC[C@@H]4C[C@H](O[Si](C)(C)C)CCC34)C1CC[C@@H]2/C(CO[Si](C)(C)C)=N/O[Si](C)(C)C
• InChI: InChI=1S/C32H64N2O4Si4/c1-32-21-29(33-37-41(8,9)10)31-25-17-15-24(36-40(5,6)7)20-23(25)14-16-26(31)27(32)18-19-28(32)30(22-35-39(2,3)4)34-38-42(11,12)13/h23-28,31H,14-22H2,1-13H3/b33-29+,34-30+/t23-,24-,25?,26?,27?,28-,31?,32+/m1/s1
• InChIKey: SGEJXYYPQSHIRL-VGXJCTMFSA-N
• XLogP: 9.35
• TPSA: 61.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.22
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine?

The IUPAC name of (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine (CID 91751617) is (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine.

What is the SMILES notation for (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine?

The canonical SMILES for (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine is C[C@]12C/C(=N\O[Si](C)(C)C)C3C(CC[C@@H]4C[C@H](O[Si](C)(C)C)CCC34)C1CC[C@@H]2/C(CO[Si](C)(C)C)=N/O[Si](C)(C)C.

What is the InChIKey of (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine?

The InChIKey is SGEJXYYPQSHIRL-VGXJCTMFSA-N. The full InChI is InChI=1S/C32H64N2O4Si4/c1-32-21-29(33-37-41(8,9)10)31-25-17-15-24(36-40(5,6)7)20-23(25)14-16-26(31)27(32)18-19-28(32)30(22-35-39(2,3)4)34-38-42(11,12)13/h23-28,31H,14-22H2,1-13H3/b33-29+,34-30+/t23-,24-,25?,26?,27?,28-,31?,32+/m1/s1.

What are the key properties of (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine?

(E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine has a molecular weight of 653.22 g/mol, XLogP of 9.35, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,3R,5R,13S,17S)-13-methyl-N,3-bis(trimethylsilyloxy)-17-[(Z)-N-trimethylsilyloxy-C-(trimethylsilyloxymethyl)carbonimidoyl]-2,3,4,5,6,7,8,9,10,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-11-imine is sourced from PubChem (CID 91751617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).