(8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol

C26H40O3Si — CID 57290038

IUPAC(8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol
SMILESCOC1=CC2=CC[C@H]3[C@@H]4C[C@H](C)[C@@](O)(C#C[Si](C)(C)C)[C@@]4(C)CC[C@]3(O)[C@@]2(C)CC1
InChIInChI=1S/C26H40O3Si/c1-18-16-22-21-9-8-19-17-20(29-4)10-11-23(19,2)26(21,28)13-12-24(22,3)25(18,27)14-15-30(5,6)7/h8,17-18,21-22,27-28H,9-13,16H2,1-7H3/t18-,21-,22-,23-,24-,25-,26+/m0/s1
InChIKeyAJHBHNKEWJLFGR-FKXPRRGESA-N
MW428.69 g/mol
LogP5.06
Rot. Bonds1

About (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol

(8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol (PubChem CID 57290038) has the molecular formula C26H40O3Si and a molecular weight of 428.69 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol
PubChem CID57290038
Molecular FormulaC26H40O3Si
Molecular Weight428.69 g/mol
Exact Mass428.27
IUPAC Name(8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol
SMILESCOC1=CC2=CC[C@H]3[C@@H]4C[C@H](C)[C@@](O)(C#C[Si](C)(C)C)[C@@]4(C)CC[C@]3(O)[C@@]2(C)CC1
InChIInChI=1S/C26H40O3Si/c1-18-16-22-21-9-8-19-17-20(29-4)10-11-23(19,2)26(21,28)13-12-24(22,3)25(18,27)14-15-30(5,6)7/h8,17-18,21-22,27-28H,9-13,16H2,1-7H3/t18-,21-,22-,23-,24-,25-,26+/m0/s1
InChIKeyAJHBHNKEWJLFGR-FKXPRRGESA-N
XLogP5.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol?
The IUPAC name of (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol (CID 57290038) is (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol.
What is the SMILES notation for (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol?
The canonical SMILES for (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol is COC1=CC2=CC[C@H]3[C@@H]4C[C@H](C)[C@@](O)(C#C[Si](C)(C)C)[C@@]4(C)CC[C@]3(O)[C@@]2(C)CC1.
What is the InChIKey of (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol?
The InChIKey is AJHBHNKEWJLFGR-FKXPRRGESA-N. The full InChI is InChI=1S/C26H40O3Si/c1-18-16-22-21-9-8-19-17-20(29-4)10-11-23(19,2)26(21,28)13-12-24(22,3)25(18,27)14-15-30(5,6)7/h8,17-18,21-22,27-28H,9-13,16H2,1-7H3/t18-,21-,22-,23-,24-,25-,26+/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol?
(8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol has a molecular weight of 428.69 g/mol, XLogP of 5.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,16S,17S)-3-methoxy-10,13,16-trimethyl-17-(2-trimethylsilylethynyl)-2,7,8,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-9,17-diol is sourced from PubChem (CID 57290038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).