[(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane

C26H46O2Si2 — CID 91745240

IUPAC[(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
SMILESC#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[Si](C)(C)C)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C26H46O2Si2/c1-9-26(28-30(6,7)8)17-15-24-23-12-10-19-18-20(27-29(3,4)5)11-13-21(19)22(23)14-16-25(24,26)2/h1,19-24H,10-18H2,2-8H3/t19-,20+,21+,22-,23-,24+,25+,26+/m1/s1
InChIKeyOWKGCCNZDJOOTK-NSJBNYACSA-N
MW446.82 g/mol
LogP7.08
Rot. Bonds4

About [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane

[(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane (PubChem CID 91745240) has the molecular formula C26H46O2Si2 and a molecular weight of 446.82 g/mol. Its IUPAC name is [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
PubChem CID91745240
Molecular FormulaC26H46O2Si2
Molecular Weight446.82 g/mol
Exact Mass446.30
IUPAC Name[(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
SMILESC#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[Si](C)(C)C)CC[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C26H46O2Si2/c1-9-26(28-30(6,7)8)17-15-24-23-12-10-19-18-20(27-29(3,4)5)11-13-21(19)22(23)14-16-25(24,26)2/h1,19-24H,10-18H2,2-8H3/t19-,20+,21+,22-,23-,24+,25+,26+/m1/s1
InChIKeyOWKGCCNZDJOOTK-NSJBNYACSA-N
XLogP7.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.82
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The IUPAC name of [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane (CID 91745240) is [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane.
What is the SMILES notation for [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The canonical SMILES for [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane is C#C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O[Si](C)(C)C)CC[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
The InChIKey is OWKGCCNZDJOOTK-NSJBNYACSA-N. The full InChI is InChI=1S/C26H46O2Si2/c1-9-26(28-30(6,7)8)17-15-24-23-12-10-19-18-20(27-29(3,4)5)11-13-21(19)22(23)14-16-25(24,26)2/h1,19-24H,10-18H2,2-8H3/t19-,20+,21+,22-,23-,24+,25+,26+/m1/s1.
What are the key properties of [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane?
[(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane has a molecular weight of 446.82 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-13-methyl-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane is sourced from PubChem (CID 91745240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).