methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C31H56N2O4Si2 — CID 91747265

About methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91747265) has the molecular formula C31H56N2O4Si2 and a molecular weight of 576.97 g/mol. Its IUPAC name is methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 91747265
• Molecular Formula: C31H56N2O4Si2
• Molecular Weight: 576.97 g/mol
• Exact Mass: 576.38
• IUPAC Name: methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)C1CCC2C3CC[C@@H]4CC(=NO[Si](C)(C)C)CCC4(C)C3CC(=NO[Si](C)(C)C)C12C
• InChI: InChI=1S/C31H56N2O4Si2/c1-21(11-16-29(34)35-4)25-14-15-26-24-13-12-22-19-23(32-36-38(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)33-37-39(8,9)10/h21-22,24-27H,11-20H2,1-10H3/t21?,22-,24?,25?,26?,27?,30?,31?/m1/s1
• InChIKey: VRCDGKRYZBFSLU-ZMPVYTCUSA-N
• XLogP: 8.26
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.97
LogP ≤ 5	8.26
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 methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91747265) is methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)C1CCC2C3CC[C@@H]4CC(=NO[Si](C)(C)C)CCC4(C)C3CC(=NO[Si](C)(C)C)C12C.

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

The InChIKey is VRCDGKRYZBFSLU-ZMPVYTCUSA-N. The full InChI is InChI=1S/C31H56N2O4Si2/c1-21(11-16-29(34)35-4)25-14-15-26-24-13-12-22-19-23(32-36-38(5,6)7)17-18-30(22,2)27(24)20-28(31(25,26)3)33-37-39(8,9)10/h21-22,24-27H,11-20H2,1-10H3/t21?,22-,24?,25?,26?,27?,30?,31?/m1/s1.

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

methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 576.97 g/mol, XLogP of 8.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5R)-10,13-dimethyl-3,12-bis(trimethylsilyloxyimino)-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91747265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).