(8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C27H38O2Si — CID 53319810

About (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 53319810) has the molecular formula C27H38O2Si and a molecular weight of 422.69 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 53319810
• Molecular Formula: C27H38O2Si
• Molecular Weight: 422.69 g/mol
• Exact Mass: 422.26
• IUPAC Name: (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C=CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC
• InChI: InChI=1S/C27H38O2Si/c1-5-17-30(6-2,7-3)18-16-27(29)15-13-25-24-10-8-20-19-21(28)9-11-22(20)23(24)12-14-26(25,27)4/h5,9,11,19,23-25,28-29H,1,6-8,10,12-15,17H2,2-4H3/t23-,24-,25+,26+,27-/m1/s1
• InChIKey: XPKSDKJGNIXKCH-IONQDRQYSA-N
• XLogP: 6.20
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.69
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 53319810) is (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C=CC[Si](C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C)(CC)CC.

What is the InChIKey of (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is XPKSDKJGNIXKCH-IONQDRQYSA-N. The full InChI is InChI=1S/C27H38O2Si/c1-5-17-30(6-2,7-3)18-16-27(29)15-13-25-24-10-8-20-19-21(28)9-11-22(20)23(24)12-14-26(25,27)4/h5,9,11,19,23-25,28-29H,1,6-8,10,12-15,17H2,2-4H3/t23-,24-,25+,26+,27-/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 422.69 g/mol, XLogP of 6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-17-[2-[diethyl(prop-2-enyl)silyl]ethynyl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 53319810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).