[(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane

C41H78O4Si3 — CID 102598719

About [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane

[(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane (PubChem CID 102598719) has the molecular formula C41H78O4Si3 and a molecular weight of 719.33 g/mol. Its IUPAC name is [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane.

Molecular Properties

• Compound Name: [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane
• PubChem CID: 102598719
• Molecular Formula: C41H78O4Si3
• Molecular Weight: 719.33 g/mol
• Exact Mass: 718.52
• IUPAC Name: [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane
• SMILES: C#C[C@]1(C)C(OC)=C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](O[Si](CC)(CC)CC)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C41H78O4Si3/c1-20-40(13)35(42-15)29-39(12)32-26-30(5)27-33(45-48(21-2,22-3)23-4)31(32)28-34(44-47(18,19)38(9,10)11)36(39)41(40,14)24-25-43-46(16,17)37(6,7)8/h1,29-34,36H,21-28H2,2-19H3/t30-,31+,32-,33-,34+,36+,39+,40-,41+/m1/s1
• InChIKey: JFGUJBXQMYNDRX-CKGOOEJTSA-N
• XLogP: 12.06
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.33
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane?

The IUPAC name of [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane (CID 102598719) is [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane.

What is the SMILES notation for [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane?

The canonical SMILES for [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane is C#C[C@]1(C)C(OC)=C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](O[Si](CC)(CC)CC)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@]1(C)CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane?

The InChIKey is JFGUJBXQMYNDRX-CKGOOEJTSA-N. The full InChI is InChI=1S/C41H78O4Si3/c1-20-40(13)35(42-15)29-39(12)32-26-30(5)27-33(45-48(21-2,22-3)23-4)31(32)28-34(44-47(18,19)38(9,10)11)36(39)41(40,14)24-25-43-46(16,17)37(6,7)8/h1,29-34,36H,21-28H2,2-19H3/t30-,31+,32-,33-,34+,36+,39+,40-,41+/m1/s1.

What are the key properties of [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane?

[(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane has a molecular weight of 719.33 g/mol, XLogP of 12.06, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-ethynyl-6-methoxy-3,4b,7,8-tetramethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-1-yl]oxy-triethylsilane is sourced from PubChem (CID 102598719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).