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

C24H36ClNO3Si — CID 67894741

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

(8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile (PubChem CID 67894741) has the molecular formula C24H36ClNO3Si and a molecular weight of 450.10 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile.

Molecular Properties

• Compound Name: (8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile
• PubChem CID: 67894741
• Molecular Formula: C24H36ClNO3Si
• Molecular Weight: 450.10 g/mol
• Exact Mass: 449.22
• IUPAC Name: (8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-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]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@@]4(C#N)O[Si](C)(C)CCl)[C@@]2(C)CC1
• InChI: InChI=1S/C24H36ClNO3Si/c1-22-10-8-17(28-3)12-16(22)6-7-18-19-9-11-24(14-26,29-30(4,5)15-25)23(19,2)13-20(27)21(18)22/h6,12,18-21,27H,7-11,13,15H2,1-5H3/t18-,19-,20-,21+,22-,23-,24-/m0/s1
• InChIKey: CEMSKUCEBADQSW-WQCLFZALSA-N
• XLogP: 5.32
• TPSA: 62.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.10
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile (CID 67894741) is (8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-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 (8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-3-methoxy-10,13-dimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carbonitrile?

The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-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]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@@]4(C#N)O[Si](C)(C)CCl)[C@@]2(C)CC1.

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

The InChIKey is CEMSKUCEBADQSW-WQCLFZALSA-N. The full InChI is InChI=1S/C24H36ClNO3Si/c1-22-10-8-17(28-3)12-16(22)6-7-18-19-9-11-24(14-26,29-30(4,5)15-25)23(19,2)13-20(27)21(18)22/h6,12,18-21,27H,7-11,13,15H2,1-5H3/t18-,19-,20-,21+,22-,23-,24-/m0/s1.

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

(8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-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 450.10 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9S,10R,11S,13S,14S,17R)-17-[chloromethyl(dimethyl)silyl]oxy-11-hydroxy-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 67894741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).