(8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile

C24H36BrNO2Si — CID 14697610

About (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile

(8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 14697610) has the molecular formula C24H36BrNO2Si and a molecular weight of 478.55 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
• PubChem CID: 14697610
• Molecular Formula: C24H36BrNO2Si
• Molecular Weight: 478.55 g/mol
• Exact Mass: 477.17
• IUPAC Name: (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
• SMILES: COC1=CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(C#N)O[Si](C)(C)CBr)[C@@]2(C)CC1
• InChI: InChI=1S/C24H36BrNO2Si/c1-22-11-8-18(27-3)14-17(22)6-7-19-20(22)9-12-23(2)21(19)10-13-24(23,15-26)28-29(4,5)16-25/h6,14,19-21H,7-13,16H2,1-5H3/t19-,20+,21+,22+,23+,24+/m1/s1
• InChIKey: RWXNHQYQRPSNJU-CKOZHMEPSA-N
• XLogP: 6.51
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?

The IUPAC name of (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 14697610) is (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile.

What is the SMILES notation for (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?

The canonical SMILES for (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile is COC1=CC2=CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@@]4(C#N)O[Si](C)(C)CBr)[C@@]2(C)CC1.

What is the InChIKey of (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?

The InChIKey is RWXNHQYQRPSNJU-CKOZHMEPSA-N. The full InChI is InChI=1S/C24H36BrNO2Si/c1-22-11-8-18(27-3)14-17(22)6-7-19-20(22)9-12-23(2)21(19)10-13-24(23,15-26)28-29(4,5)16-25/h6,14,19-21H,7-13,16H2,1-5H3/t19-,20+,21+,22+,23+,24+/m1/s1.

What are the key properties of (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?

(8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 478.55 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,17R)-17-[bromomethyl(dimethyl)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 14697610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).