trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate

C31H53NO3Si — CID 91750733

About trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate

trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate (PubChem CID 91750733) has the molecular formula C31H53NO3Si and a molecular weight of 515.86 g/mol. Its IUPAC name is trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate.

Molecular Properties

• Compound Name: trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
• PubChem CID: 91750733
• Molecular Formula: C31H53NO3Si
• Molecular Weight: 515.86 g/mol
• Exact Mass: 515.38
• IUPAC Name: trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate
• SMILES: CO/N=C1/C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4C(C)CCCC(C)C(=O)O[Si](C)(C)C)[C@@]2(C)CC1
• InChI: InChI=1S/C31H53NO3Si/c1-21(10-9-11-22(2)29(33)35-36(6,7)8)26-14-15-27-25-13-12-23-20-24(32-34-5)16-18-30(23,3)28(25)17-19-31(26,27)4/h20-22,25-28H,9-19H2,1-8H3/b32-24+/t21?,22?,25?,26-,27?,28?,30+,31-/m1/s1
• InChIKey: HOMDZWFYFIHOMY-OYELAKRJSA-N
• XLogP: 8.39
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.86
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?

The IUPAC name of trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate (CID 91750733) is trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate.

What is the SMILES notation for trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?

The canonical SMILES for trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate is CO/N=C1/C=C2CCC3C(CC[C@@]4(C)C3CC[C@@H]4C(C)CCCC(C)C(=O)O[Si](C)(C)C)[C@@]2(C)CC1.

What is the InChIKey of trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?

The InChIKey is HOMDZWFYFIHOMY-OYELAKRJSA-N. The full InChI is InChI=1S/C31H53NO3Si/c1-21(10-9-11-22(2)29(33)35-36(6,7)8)26-14-15-27-25-13-12-23-20-24(32-34-5)16-18-30(23,3)28(25)17-19-31(26,27)4/h20-22,25-28H,9-19H2,1-8H3/b32-24+/t21?,22?,25?,26-,27?,28?,30+,31-/m1/s1.

What are the key properties of trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate?

trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate has a molecular weight of 515.86 g/mol, XLogP of 8.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl 6-[(3E,10R,13R,17R)-3-methoxyimino-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanoate is sourced from PubChem (CID 91750733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).