(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

C30H54O3Si — CID 172743236

About (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 172743236) has the molecular formula C30H54O3Si and a molecular weight of 490.85 g/mol. Its IUPAC name is (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

• Compound Name: (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• PubChem CID: 172743236
• Molecular Formula: C30H54O3Si
• Molecular Weight: 490.85 g/mol
• Exact Mass: 490.38
• IUPAC Name: (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
• SMILES: C[C@H](CCC(=O)O)[C@H]1C(O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C30H54O3Si/c1-20(12-15-26(31)32)27-25(33-34(7,8)28(2,3)4)19-24-22-14-13-21-11-9-10-17-29(21,5)23(22)16-18-30(24,27)6/h20-25,27H,9-19H2,1-8H3,(H,31,32)/t20-,21+,22-,23+,24+,25?,27+,29+,30+/m1/s1
• InChIKey: JJKZOYRXJPBPCL-VBFWTGSASA-N
• XLogP: 8.54
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.85
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The IUPAC name of (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 172743236) is (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

What is the SMILES notation for (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The canonical SMILES for (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is C[C@H](CCC(=O)O)[C@H]1C(O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

The InChIKey is JJKZOYRXJPBPCL-VBFWTGSASA-N. The full InChI is InChI=1S/C30H54O3Si/c1-20(12-15-26(31)32)27-25(33-34(7,8)28(2,3)4)19-24-22-14-13-21-11-9-10-17-29(21,5)23(22)16-18-30(24,27)6/h20-25,27H,9-19H2,1-8H3,(H,31,32)/t20-,21+,22-,23+,24+,25?,27+,29+,30+/m1/s1.

What are the key properties of (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?

(4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 490.85 g/mol, XLogP of 8.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(5S,8R,9S,10S,13S,14S,17R)-16-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 172743236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).