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

C27H50O3Si2 — CID 22212821

IUPAC1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H50O3Si2/c1-18(28)21-10-11-22-20-17-25(30-32(7,8)9)24-16-19(29-31(4,5)6)12-14-27(24,3)23(20)13-15-26(21,22)2/h19-25H,10-17H2,1-9H3/t19-,20+,21-,22+,23+,24+,25+,26-,27-/m1/s1
InChIKeyFHYVDDGQKARSHA-RPVPIKDYSA-N
MW478.87 g/mol
LogP7.28
Rot. Bonds5

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

1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 22212821) has the molecular formula C27H50O3Si2 and a molecular weight of 478.87 g/mol. Its IUPAC name is 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID22212821
Molecular FormulaC27H50O3Si2
Molecular Weight478.87 g/mol
Exact Mass478.33
IUPAC Name1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H50O3Si2/c1-18(28)21-10-11-22-20-17-25(30-32(7,8)9)24-16-19(29-31(4,5)6)12-14-27(24,3)23(20)13-15-26(21,22)2/h19-25H,10-17H2,1-9H3/t19-,20+,21-,22+,23+,24+,25+,26-,27-/m1/s1
InChIKeyFHYVDDGQKARSHA-RPVPIKDYSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 22212821) is 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[Si](C)(C)C)[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is FHYVDDGQKARSHA-RPVPIKDYSA-N. The full InChI is InChI=1S/C27H50O3Si2/c1-18(28)21-10-11-22-20-17-25(30-32(7,8)9)24-16-19(29-31(4,5)6)12-14-27(24,3)23(20)13-15-26(21,22)2/h19-25H,10-17H2,1-9H3/t19-,20+,21-,22+,23+,24+,25+,26-,27-/m1/s1.
What are the key properties of 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 478.87 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,6S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 22212821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).