(8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C24H37NO2Si — CID 10250343

About (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 10250343) has the molecular formula C24H37NO2Si and a molecular weight of 399.65 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 10250343
• Molecular Formula: C24H37NO2Si
• Molecular Weight: 399.65 g/mol
• Exact Mass: 399.26
• IUPAC Name: (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CC(C)(C)[Si](C)(C)Oc1cc2c(cc1N)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2
• InChI: InChI=1S/C24H37NO2Si/c1-23(2,3)28(5,6)27-21-13-15-7-8-17-16(18(15)14-20(21)25)11-12-24(4)19(17)9-10-22(24)26/h13-14,16-17,19H,7-12,25H2,1-6H3/t16-,17+,19-,24-/m0/s1
• InChIKey: YZRIWUHJNFDMSO-MIVVTYSHSA-N
• XLogP: 6.08
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 10250343) is (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC(C)(C)[Si](C)(C)Oc1cc2c(cc1N)[C@H]1CC[C@]3(C)C(=O)CC[C@H]3[C@@H]1CC2.

What is the InChIKey of (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is YZRIWUHJNFDMSO-MIVVTYSHSA-N. The full InChI is InChI=1S/C24H37NO2Si/c1-23(2,3)28(5,6)27-21-13-15-7-8-17-16(18(15)14-20(21)25)11-12-24(4)19(17)9-10-22(24)26/h13-14,16-17,19H,7-12,25H2,1-6H3/t16-,17+,19-,24-/m0/s1.

What are the key properties of (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 399.65 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10250343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).