(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

C29H54N2O4Si2 — CID 91753962

About (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

(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 (PubChem CID 91753962) has the molecular formula C29H54N2O4Si2 and a molecular weight of 550.93 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 91753962
• Molecular Formula: C29H54N2O4Si2
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.36
• IUPAC Name: (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
• SMILES: CON=C(CO[Si](C)(C)C)C1CCC2C3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3C(=NOC)C[C@]12C
• InChI: InChI=1S/C29H54N2O4Si2/c1-28-16-15-21(35-37(8,9)10)17-20(28)11-12-22-23-13-14-24(26(31-33-4)19-34-36(5,6)7)29(23,2)18-25(27(22)28)30-32-3/h20-24,27H,11-19H2,1-10H3/t20-,21-,22?,23?,24?,27?,28+,29+/m1/s1
• InChIKey: DQHCAIQGKVDNTB-ZAVUEFMJSA-N
• XLogP: 7.33
• TPSA: 61.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	7.33
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 (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CON=C(CO[Si](C)(C)C)C1CCC2C3CC[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3C(=NOC)C[C@]12C.

What is the InChIKey of (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?

The InChIKey is DQHCAIQGKVDNTB-ZAVUEFMJSA-N. The full InChI is InChI=1S/C29H54N2O4Si2/c1-28-16-15-21(35-37(8,9)10)17-20(28)11-12-22-23-13-14-24(26(31-33-4)19-34-36(5,6)7)29(23,2)18-25(27(22)28)30-32-3/h20-24,27H,11-19H2,1-10H3/t20-,21-,22?,23?,24?,27?,28+,29+/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 550.93 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 91753962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).