4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

C35H57N2O7+ — CID 54293130

About 4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid

4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (PubChem CID 54293130) has the molecular formula C35H57N2O7+ and a molecular weight of 617.85 g/mol. Its IUPAC name is 4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• PubChem CID: 54293130
• Molecular Formula: C35H57N2O7+
• Molecular Weight: 617.85 g/mol
• Exact Mass: 617.42
• IUPAC Name: 4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid
• SMILES: CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)CC2C3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)[C@@H](N5CCOCC5)C[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C35H56N2O7/c1-23(38)43-33-29(37(4)16-6-5-7-17-37)21-27-25-9-8-24-20-30(44-32(41)11-10-31(39)40)28(36-14-18-42-19-15-36)22-35(24,3)26(25)12-13-34(27,33)2/h24-30,33H,5-22H2,1-4H3/p+1/t24-,25?,26?,27?,28-,29-,30-,33-,34-,35-/m0/s1
• InChIKey: RYXPCVNNFRUVPU-GMGZVAFFSA-O
• XLogP: 4.66
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.85
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid (CID 54293130) is 4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid.

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

The canonical SMILES for 4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is CC(=O)O[C@H]1[C@@H]([N+]2(C)CCCCC2)CC2C3CC[C@H]4C[C@H](OC(=O)CCC(=O)O)[C@@H](N5CCOCC5)C[C@]4(C)C3CC[C@@]21C.

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

The InChIKey is RYXPCVNNFRUVPU-GMGZVAFFSA-O. The full InChI is InChI=1S/C35H56N2O7/c1-23(38)43-33-29(37(4)16-6-5-7-17-37)21-27-25-9-8-24-20-30(44-32(41)11-10-31(39)40)28(36-14-18-42-19-15-36)22-35(24,3)26(25)12-13-34(27,33)2/h24-30,33H,5-22H2,1-4H3/p+1/t24-,25?,26?,27?,28-,29-,30-,33-,34-,35-/m0/s1.

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

4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid has a molecular weight of 617.85 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-morpholin-4-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 54293130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).