methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

C31H57NO4Si2 — CID 146034193

About methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 146034193) has the molecular formula C31H57NO4Si2 and a molecular weight of 563.97 g/mol. Its IUPAC name is methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 146034193
• Molecular Formula: C31H57NO4Si2
• Molecular Weight: 563.97 g/mol
• Exact Mass: 563.38
• IUPAC Name: methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)C1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C/C(=N\O[Si](C)(C)C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C31H57NO4Si2/c1-21(11-14-28(33)34-4)24-12-13-25-29-26(16-18-31(24,25)3)30(2)17-15-23(32-36-38(8,9)10)19-22(30)20-27(29)35-37(5,6)7/h21-22,24-27,29H,11-20H2,1-10H3/b32-23-/t21?,22-,24?,25?,26?,27?,29?,30?,31?/m0/s1
• InChIKey: CQTMZNGJGAEHPX-WSFZYWGESA-N
• XLogP: 8.27
• TPSA: 57.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.97
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 146034193) is methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C/C(=N\O[Si](C)(C)C)CCC4(C)C3CCC12C.

What is the InChIKey of methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is CQTMZNGJGAEHPX-WSFZYWGESA-N. The full InChI is InChI=1S/C31H57NO4Si2/c1-21(11-14-28(33)34-4)24-12-13-25-29-26(16-18-31(24,25)3)30(2)17-15-23(32-36-38(8,9)10)19-22(30)20-27(29)35-37(5,6)7/h21-22,24-27,29H,11-20H2,1-10H3/b32-23-/t21?,22-,24?,25?,26?,27?,29?,30?,31?/m0/s1.

What are the key properties of methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 563.97 g/mol, XLogP of 8.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(3Z,5S)-10,13-dimethyl-7-trimethylsilyloxy-3-trimethylsilyloxyimino-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 146034193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).