1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid

C33H54N2O6 — CID 131719770

About 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid

1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid (PubChem CID 131719770) has the molecular formula C33H54N2O6 and a molecular weight of 574.80 g/mol. Its IUPAC name is 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid.

Molecular Properties

• Compound Name: 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid
• PubChem CID: 131719770
• Molecular Formula: C33H54N2O6
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.40
• IUPAC Name: 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid
• SMILES: CC(=O)CC(=O)O.C[C@]12C[C@H](N3CCC(=O)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCCC3)C[C@@H]12
• InChI: InChI=1S/C29H48N2O3.C4H6O3/c1-28-11-8-22-21(23(28)17-24(27(28)34)30-12-4-3-5-13-30)7-6-19-16-26(33)25(18-29(19,22)2)31-14-9-20(32)10-15-31;1-3(5)2-4(6)7/h19,21-27,33-34H,3-18H2,1-2H3;2H2,1H3,(H,6,7)/t19-,21+,22-,23-,24-,25-,26-,27-,28-,29-;/m0./s1
• InChIKey: AVEOZLZLXZYAFL-DSLYBRAISA-N
• XLogP: 3.91
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid (CID 131719770) is 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid.

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

The canonical SMILES for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid is CC(=O)CC(=O)O.C[C@]12C[C@H](N3CCC(=O)CC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCCC3)C[C@@H]12.

What is the InChIKey of 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid?

The InChIKey is AVEOZLZLXZYAFL-DSLYBRAISA-N. The full InChI is InChI=1S/C29H48N2O3.C4H6O3/c1-28-11-8-22-21(23(28)17-24(27(28)34)30-12-4-3-5-13-30)7-6-19-16-26(33)25(18-29(19,22)2)31-14-9-20(32)10-15-31;1-3(5)2-4(6)7/h19,21-27,33-34H,3-18H2,1-2H3;2H2,1H3,(H,6,7)/t19-,21+,22-,23-,24-,25-,26-,27-,28-,29-;/m0./s1.

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

1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid has a molecular weight of 574.80 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid is sourced from PubChem (CID 131719770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).