(8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile

C28H42ClNO4Si — CID 70387644

About (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile

(8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 70387644) has the molecular formula C28H42ClNO4Si and a molecular weight of 520.19 g/mol. Its IUPAC name is (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

• Compound Name: (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
• PubChem CID: 70387644
• Molecular Formula: C28H42ClNO4Si
• Molecular Weight: 520.19 g/mol
• Exact Mass: 519.26
• IUPAC Name: (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile
• SMILES: COC1=CC2=CC[C@@H]3C(=CC[C@@]4(C)[C@H]3CC[C@@]4(C#N)O[Si](CCl)(OC(C)C)OC(C)C)[C@@]2(C)CC1
• InChI: InChI=1S/C28H42ClNO4Si/c1-19(2)32-35(18-29,33-20(3)4)34-28(17-30)15-12-25-23-9-8-21-16-22(31-7)10-13-26(21,5)24(23)11-14-27(25,28)6/h8,11,16,19-20,23,25H,9-10,12-15,18H2,1-7H3/t23-,25+,26+,27+,28+/m1/s1
• InChIKey: MFPQFRSIGFQFET-OFGRGEMESA-N
• XLogP: 6.86
• TPSA: 60.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.19
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile?

The IUPAC name of (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 70387644) is (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile.

What is the SMILES notation for (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile?

The canonical SMILES for (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile is COC1=CC2=CC[C@@H]3C(=CC[C@@]4(C)[C@H]3CC[C@@]4(C#N)O[Si](CCl)(OC(C)C)OC(C)C)[C@@]2(C)CC1.

What is the InChIKey of (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile?

The InChIKey is MFPQFRSIGFQFET-OFGRGEMESA-N. The full InChI is InChI=1S/C28H42ClNO4Si/c1-19(2)32-35(18-29,33-20(3)4)34-28(17-30)15-12-25-23-9-8-21-16-22(31-7)10-13-26(21,5)24(23)11-14-27(25,28)6/h8,11,16,19-20,23,25H,9-10,12-15,18H2,1-7H3/t23-,25+,26+,27+,28+/m1/s1.

What are the key properties of (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile?

(8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile has a molecular weight of 520.19 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,10R,13S,14S,17R)-17-[chloromethyl-di(propan-2-yloxy)silyl]oxy-3-methoxy-10,13-dimethyl-1,2,7,8,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonitrile is sourced from PubChem (CID 70387644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).