5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid

C33H51NO4Si — CID 90097935

IUPAC5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C(c4cncc(C(=O)O)c4)CC4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H51NO4Si/c1-20(35)26-9-10-27-29-25(21-15-22(30(36)37)19-34-18-21)17-23-16-24(38-39(7,8)31(2,3)4)11-13-32(23,5)28(29)12-14-33(26,27)6/h15,18-19,23-29H,9-14,16-17H2,1-8H3,(H,36,37)/t23?,24?,25?,26-,27+,28+,29+,32+,33-/m1/s1
InChIKeyGQVZJAUUNVTEHU-AJBBSYGUSA-N
MW553.86 g/mol
LogP8.11
Rot. Bonds5

About 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid

5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid (PubChem CID 90097935) has the molecular formula C33H51NO4Si and a molecular weight of 553.86 g/mol. Its IUPAC name is 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid
PubChem CID90097935
Molecular FormulaC33H51NO4Si
Molecular Weight553.86 g/mol
Exact Mass553.36
IUPAC Name5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C(c4cncc(C(=O)O)c4)CC4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H51NO4Si/c1-20(35)26-9-10-27-29-25(21-15-22(30(36)37)19-34-18-21)17-23-16-24(38-39(7,8)31(2,3)4)11-13-32(23,5)28(29)12-14-33(26,27)6/h15,18-19,23-29H,9-14,16-17H2,1-8H3,(H,36,37)/t23?,24?,25?,26-,27+,28+,29+,32+,33-/m1/s1
InChIKeyGQVZJAUUNVTEHU-AJBBSYGUSA-N
XLogP8.11
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.86
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid (CID 90097935) is 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid is CC(=O)[C@H]1CC[C@H]2[C@@H]3C(c4cncc(C(=O)O)c4)CC4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid?
The InChIKey is GQVZJAUUNVTEHU-AJBBSYGUSA-N. The full InChI is InChI=1S/C33H51NO4Si/c1-20(35)26-9-10-27-29-25(21-15-22(30(36)37)19-34-18-21)17-23-16-24(38-39(7,8)31(2,3)4)11-13-32(23,5)28(29)12-14-33(26,27)6/h15,18-19,23-29H,9-14,16-17H2,1-8H3,(H,36,37)/t23?,24?,25?,26-,27+,28+,29+,32+,33-/m1/s1.
What are the key properties of 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid?
5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid has a molecular weight of 553.86 g/mol, XLogP of 8.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(8R,9S,10S,13S,14S,17S)-17-acetyl-3-[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-7-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 90097935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).