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

C33H43NO2Si — CID 44512288

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

(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 44512288) has the molecular formula C33H43NO2Si and a molecular weight of 513.80 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 44512288
• Molecular Formula: C33H43NO2Si
• Molecular Weight: 513.80 g/mol
• Exact Mass: 513.31
• IUPAC Name: (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccc2ccncc2c1
• InChI: InChI=1S/C33H43NO2Si/c1-31(2,3)37(5,6)36-26-10-12-27-23(20-26)8-11-29-28(27)13-16-32(4)30(29)14-17-33(32,35)25-9-7-22-15-18-34-21-24(22)19-25/h7,9-10,12,15,18-21,28-30,35H,8,11,13-14,16-17H2,1-6H3/t28-,29-,30+,32+,33-/m1/s1
• InChIKey: YJRLYOUWDJENNK-UWTCGJGWSA-N
• XLogP: 8.36
• TPSA: 42.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.80
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 44512288) is (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccc2ccncc2c1.

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

The InChIKey is YJRLYOUWDJENNK-UWTCGJGWSA-N. The full InChI is InChI=1S/C33H43NO2Si/c1-31(2,3)37(5,6)36-26-10-12-27-23(20-26)8-11-29-28(27)13-16-32(4)30(29)14-17-33(32,35)25-9-7-22-15-18-34-21-24(22)19-25/h7,9-10,12,15,18-21,28-30,35H,8,11,13-14,16-17H2,1-6H3/t28-,29-,30+,32+,33-/m1/s1.

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

(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 513.80 g/mol, XLogP of 8.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-17-isoquinolin-7-yl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 44512288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).