(1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one

C26H48O3Si — CID 58601695

IUPAC(1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
SMILES[2H]C([2H])(O)C[C@]1(C)CC(=O)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C26H48O3Si/c1-17-12-18(2)20-14-22(29-30(8,9)24(3,4)5)23-25(6,10-11-27)15-19(28)16-26(23,7)21(20)13-17/h17-18,20-23,27H,10-16H2,1-9H3/t17-,18+,20+,21+,22-,23+,25+,26-/m0/s1/i11D2
InChIKeyVVOWWLYXAXGROY-HKOHVAKPSA-N
MW438.77 g/mol
LogP6.45
Rot. Bonds4

About (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one

(1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one (PubChem CID 58601695) has the molecular formula C26H48O3Si and a molecular weight of 438.77 g/mol. Its IUPAC name is (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one.

Molecular Properties

Compound Name(1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
PubChem CID58601695
Molecular FormulaC26H48O3Si
Molecular Weight438.77 g/mol
Exact Mass438.35
IUPAC Name(1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
SMILES[2H]C([2H])(O)C[C@]1(C)CC(=O)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12
InChIInChI=1S/C26H48O3Si/c1-17-12-18(2)20-14-22(29-30(8,9)24(3,4)5)23-25(6,10-11-27)15-19(28)16-26(23,7)21(20)13-17/h17-18,20-23,27H,10-16H2,1-9H3/t17-,18+,20+,21+,22-,23+,25+,26-/m0/s1/i11D2
InChIKeyVVOWWLYXAXGROY-HKOHVAKPSA-N
XLogP6.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.77
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The IUPAC name of (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one (CID 58601695) is (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one.
What is the SMILES notation for (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The canonical SMILES for (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one is [2H]C([2H])(O)C[C@]1(C)CC(=O)C[C@@]2(C)[C@@H]3C[C@@H](C)C[C@@H](C)[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]12.
What is the InChIKey of (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
The InChIKey is VVOWWLYXAXGROY-HKOHVAKPSA-N. The full InChI is InChI=1S/C26H48O3Si/c1-17-12-18(2)20-14-22(29-30(8,9)24(3,4)5)23-25(6,10-11-27)15-19(28)16-26(23,7)21(20)13-17/h17-18,20-23,27H,10-16H2,1-9H3/t17-,18+,20+,21+,22-,23+,25+,26-/m0/s1/i11D2.
What are the key properties of (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one?
(1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one has a molecular weight of 438.77 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,4bR,6S,8R,8aR,10S,10aR)-10-[tert-butyl(dimethyl)silyl]oxy-1-(2,2-dideuterio-2-hydroxyethyl)-1,4a,6,8-tetramethyl-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one is sourced from PubChem (CID 58601695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).