(8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C27H42O3Si — CID 10789346

IUPAC(8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C27H42O3Si/c1-9-23(29)27(5)17(2)14-21-20-11-10-18-15-19(28)12-13-25(18,3)24(20)22(16-26(21,27)4)30-31(6,7)8/h12-13,15,17,20-22,24H,9-11,14,16H2,1-8H3/t17-,20+,21+,22+,24-,25+,26+,27-/m1/s1
InChIKeySOIFYEISZXHUPM-MMOJBFIASA-N
MW442.72 g/mol
LogP6.36
Rot. Bonds4

About (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 10789346) has the molecular formula C27H42O3Si and a molecular weight of 442.72 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID10789346
Molecular FormulaC27H42O3Si
Molecular Weight442.72 g/mol
Exact Mass442.29
IUPAC Name(8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESCCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C
InChIInChI=1S/C27H42O3Si/c1-9-23(29)27(5)17(2)14-21-20-11-10-18-15-19(28)12-13-25(18,3)24(20)22(16-26(21,27)4)30-31(6,7)8/h12-13,15,17,20-22,24H,9-11,14,16H2,1-8H3/t17-,20+,21+,22+,24-,25+,26+,27-/m1/s1
InChIKeySOIFYEISZXHUPM-MMOJBFIASA-N
XLogP6.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 10789346) is (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is CCC(=O)[C@@]1(C)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@@]21C.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is SOIFYEISZXHUPM-MMOJBFIASA-N. The full InChI is InChI=1S/C27H42O3Si/c1-9-23(29)27(5)17(2)14-21-20-11-10-18-15-19(28)12-13-25(18,3)24(20)22(16-26(21,27)4)30-31(6,7)8/h12-13,15,17,20-22,24H,9-11,14,16H2,1-8H3/t17-,20+,21+,22+,24-,25+,26+,27-/m1/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 442.72 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,16R,17S)-10,13,16,17-tetramethyl-17-propanoyl-11-trimethylsilyloxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10789346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).