5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid

C35H56ClNO4Si — CID 157198239

About 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid

5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid (PubChem CID 157198239) has the molecular formula C35H56ClNO4Si and a molecular weight of 618.38 g/mol. Its IUPAC name is 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid
• PubChem CID: 157198239
• Molecular Formula: C35H56ClNO4Si
• Molecular Weight: 618.38 g/mol
• Exact Mass: 617.37
• IUPAC Name: 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid
• SMILES: CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ncc(C(=O)O)cc4Cl)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12
• InChI: InChI=1S/C35H56ClNO4Si/c1-9-24-28-18-21(2)12-15-35(28,5)27-13-16-34(4)25(10-11-26(34)30(27)31(24)41-42(6,7)8)22(3)14-17-40-32-29(36)19-23(20-37-32)33(38)39/h19-22,24-28,30-31H,9-18H2,1-8H3,(H,38,39)/t21-,22-,24-,25-,26+,27+,28+,30+,31-,34-,35-/m1/s1
• InChIKey: CHRYSMUNWIZKCR-XFEDBWLGSA-N
• XLogP: 9.60
• TPSA: 68.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.38
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid?

The IUPAC name of 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid (CID 157198239) is 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid?

The canonical SMILES for 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid is CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOc4ncc(C(=O)O)cc4Cl)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.

What is the InChIKey of 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid?

The InChIKey is CHRYSMUNWIZKCR-XFEDBWLGSA-N. The full InChI is InChI=1S/C35H56ClNO4Si/c1-9-24-28-18-21(2)12-15-35(28,5)27-13-16-34(4)25(10-11-26(34)30(27)31(24)41-42(6,7)8)22(3)14-17-40-32-29(36)19-23(20-37-32)33(38)39/h19-22,24-28,30-31H,9-18H2,1-8H3,(H,38,39)/t21-,22-,24-,25-,26+,27+,28+,30+,31-,34-,35-/m1/s1.

What are the key properties of 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid?

5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid has a molecular weight of 618.38 g/mol, XLogP of 9.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3R)-3-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,10,13-trimethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 157198239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).