1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone

C33H60O5Si4 — CID 91752474

About 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone

1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone (PubChem CID 91752474) has the molecular formula C33H60O5Si4 and a molecular weight of 649.18 g/mol. Its IUPAC name is 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone.

Molecular Properties

• Compound Name: 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone
• PubChem CID: 91752474
• Molecular Formula: C33H60O5Si4
• Molecular Weight: 649.18 g/mol
• Exact Mass: 648.35
• IUPAC Name: 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone
• SMILES: C[C@]12C=CC(O[Si](C)(C)C)=CC1=CCC1C2C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C
• InChI: InChI=1S/C33H60O5Si4/c1-31-19-17-25(36-40(6,7)8)21-24(31)15-16-26-27-18-20-33(38-42(12,13)14,29(34)23-35-39(3,4)5)32(27,2)22-28(30(26)31)37-41(9,10)11/h15,17,19,21,26-28,30H,16,18,20,22-23H2,1-14H3/t26?,27?,28?,30?,31-,32-,33-/m0/s1
• InChIKey: AWFNVAAHFNIRPH-BIWBYKBTSA-N
• XLogP: 8.91
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.18
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone?

The IUPAC name of 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone (CID 91752474) is 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone.

What is the SMILES notation for 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone?

The canonical SMILES for 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone is C[C@]12C=CC(O[Si](C)(C)C)=CC1=CCC1C2C(O[Si](C)(C)C)C[C@@]2(C)C1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C.

What is the InChIKey of 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone?

The InChIKey is AWFNVAAHFNIRPH-BIWBYKBTSA-N. The full InChI is InChI=1S/C33H60O5Si4/c1-31-19-17-25(36-40(6,7)8)21-24(31)15-16-26-27-18-20-33(38-42(12,13)14,29(34)23-35-39(3,4)5)32(27,2)22-28(30(26)31)37-41(9,10)11/h15,17,19,21,26-28,30H,16,18,20,22-23H2,1-14H3/t26?,27?,28?,30?,31-,32-,33-/m0/s1.

What are the key properties of 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone?

1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone has a molecular weight of 649.18 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(10R,13S,17R)-10,13-dimethyl-3,11,17-tris(trimethylsilyloxy)-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-trimethylsilyloxyethanone is sourced from PubChem (CID 91752474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).