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

C36H72O5Si4 — CID 91747849

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

trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91747849) has the molecular formula C36H72O5Si4 and a molecular weight of 697.31 g/mol. Its IUPAC name is trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 91747849
• Molecular Formula: C36H72O5Si4
• Molecular Weight: 697.31 g/mol
• Exact Mass: 696.45
• IUPAC Name: trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: CC(CCC(=O)O[Si](C)(C)C)C1CC[C@@]2(O[Si](C)(C)C)C3C(O[Si](C)(C)C)CC4C[C@H](O[Si](C)(C)C)CCC4(C)C3CCC12C
• InChI: InChI=1S/C36H72O5Si4/c1-26(16-17-32(37)40-44(10,11)12)29-20-23-36(41-45(13,14)15)33-30(19-22-35(29,36)3)34(2)21-18-28(38-42(4,5)6)24-27(34)25-31(33)39-43(7,8)9/h26-31,33H,16-25H2,1-15H3/t26?,27?,28-,29?,30?,31?,33?,34?,35?,36-/m1/s1
• InChIKey: FXIHTYHJAIHHNY-FQFDAPDJSA-N
• XLogP: 10.46
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.31
LogP ≤ 5	10.46
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 trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate (CID 91747849) is trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is CC(CCC(=O)O[Si](C)(C)C)C1CC[C@@]2(O[Si](C)(C)C)C3C(O[Si](C)(C)C)CC4C[C@H](O[Si](C)(C)C)CCC4(C)C3CCC12C.

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

The InChIKey is FXIHTYHJAIHHNY-FQFDAPDJSA-N. The full InChI is InChI=1S/C36H72O5Si4/c1-26(16-17-32(37)40-44(10,11)12)29-20-23-36(41-45(13,14)15)33-30(19-22-35(29,36)3)34(2)21-18-28(38-42(4,5)6)24-27(34)25-31(33)39-43(7,8)9/h26-31,33H,16-25H2,1-15H3/t26?,27?,28-,29?,30?,31?,33?,34?,35?,36-/m1/s1.

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

trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 697.31 g/mol, XLogP of 10.46, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trimethylsilyl 4-[(3R,7S,14R)-10,13-dimethyl-3,7,14-tris(trimethylsilyloxy)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91747849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).