[(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-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 11158396

IUPAC[(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-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[2H]C([2H])(C[C@@]1(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](C[C@@H](C)C[C@H]3O[Si](CC)(CC)CC)[C@]2(C)C=C(OC)[C@@]1(C)C#C)O[Si](C)(C)C(C)(C)C
InChIInChI=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/i25D2
InChIKeyJFGUJBXQMYNDRX-RSCFWIOISA-N
MW721.34 g/mol
LogP12.06
Rot. Bonds12

About [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-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]oxy-2,2-dideuterioethyl]-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 11158396) has the molecular formula C41H78O4Si3 and a molecular weight of 721.34 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]oxy-2,2-dideuterioethyl]-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]oxy-2,2-dideuterioethyl]-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 CID11158396
Molecular FormulaC41H78O4Si3
Molecular Weight721.34 g/mol
Exact Mass720.53
IUPAC Name[(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-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[2H]C([2H])(C[C@@]1(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](C[C@@H](C)C[C@H]3O[Si](CC)(CC)CC)[C@]2(C)C=C(OC)[C@@]1(C)C#C)O[Si](C)(C)C(C)(C)C
InChIInChI=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/i25D2
InChIKeyJFGUJBXQMYNDRX-RSCFWIOISA-N
XLogP12.06
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.34
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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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]oxy-2,2-dideuterioethyl]-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]oxy-2,2-dideuterioethyl]-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 11158396) is [(1R,3R,4aR,4bS,7S,8S,8aS,9S,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-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]oxy-2,2-dideuterioethyl]-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]oxy-2,2-dideuterioethyl]-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 [2H]C([2H])(C[C@@]1(C)[C@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]3[C@@H](C[C@@H](C)C[C@H]3O[Si](CC)(CC)CC)[C@]2(C)C=C(OC)[C@@]1(C)C#C)O[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]oxy-2,2-dideuterioethyl]-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-RSCFWIOISA-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/i25D2.
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]oxy-2,2-dideuterioethyl]-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]oxy-2,2-dideuterioethyl]-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 721.34 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]oxy-2,2-dideuterioethyl]-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 11158396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).