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

C36H66O3Si2 — CID 58601694

IUPAC[(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane
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[C@H](C)C[C@H]3[C@]2(C)C=C(OC)[C@@]1(C)C#C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O3Si2/c1-18-35(11)30(37-13)24-34(10)28-22-25(2)21-26(3)27(28)23-29(39-41(16,17)33(7,8)9)31(34)36(35,12)19-20-38-40(14,15)32(4,5)6/h1,24-29,31H,19-23H2,2-17H3/t25-,26+,27+,28+,29-,31-,34-,35+,36-/m0/s1/i20D2
InChIKeyMJSCEBSVLAXFHG-NLFKRPHVSA-N
MW605.11 g/mol
LogP10.30
Rot. Bonds7

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

[(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 58601694) has the molecular formula C36H66O3Si2 and a molecular weight of 605.11 g/mol. Its IUPAC name is [(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane
PubChem CID58601694
Molecular FormulaC36H66O3Si2
Molecular Weight605.11 g/mol
Exact Mass604.47
IUPAC Name[(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane
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[C@H](C)C[C@H]3[C@]2(C)C=C(OC)[C@@]1(C)C#C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H66O3Si2/c1-18-35(11)30(37-13)24-34(10)28-22-25(2)21-26(3)27(28)23-29(39-41(16,17)33(7,8)9)31(34)36(35,12)19-20-38-40(14,15)32(4,5)6/h1,24-29,31H,19-23H2,2-17H3/t25-,26+,27+,28+,29-,31-,34-,35+,36-/m0/s1/i20D2
InChIKeyMJSCEBSVLAXFHG-NLFKRPHVSA-N
XLogP10.30
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.11
LogP ≤ 510.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane (CID 58601694) is [(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane 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[C@H](C)C[C@H]3[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,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is MJSCEBSVLAXFHG-NLFKRPHVSA-N. The full InChI is InChI=1S/C36H66O3Si2/c1-18-35(11)30(37-13)24-34(10)28-22-25(2)21-26(3)27(28)23-29(39-41(16,17)33(7,8)9)31(34)36(35,12)19-20-38-40(14,15)32(4,5)6/h1,24-29,31H,19-23H2,2-17H3/t25-,26+,27+,28+,29-,31-,34-,35+,36-/m0/s1/i20D2.
What are the key properties of [(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane?
[(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 605.11 g/mol, XLogP of 10.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4aR,4bS,7S,8S,8aS,9S,10aR)-8-[2-[tert-butyl(dimethyl)silyl]oxy-2,2-dideuterioethyl]-7-ethynyl-6-methoxy-1,3,4b,7,8-pentamethyl-2,3,4,4a,8a,9,10,10a-octahydro-1H-phenanthren-9-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 58601694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).