(3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

C34H57NO7 — CID 163041113

About (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one

(3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (PubChem CID 163041113) has the molecular formula C34H57NO7 and a molecular weight of 591.83 g/mol. Its IUPAC name is (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• PubChem CID: 163041113
• Molecular Formula: C34H57NO7
• Molecular Weight: 591.83 g/mol
• Exact Mass: 591.41
• IUPAC Name: (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
• SMILES: C[C@H]1CC[C@H]([C@@H](C)[C@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2)N(C)C1
• InChI: InChI=1S/C34H57NO7/c1-18-6-7-26(35(5)16-18)19(2)20-12-24-22-14-27(37)25-13-21(41-32-31(40)30(39)29(38)28(17-36)42-32)8-11-34(25,4)23(22)9-10-33(24,3)15-20/h18-26,28-32,36,38-40H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,28+,29+,30-,31+,32+,33+,34+/m0/s1
• InChIKey: AJCZYFSHGSRKDD-BFSGSYDSSA-N
• XLogP: 3.38
• TPSA: 119.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.83
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The IUPAC name of (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (CID 163041113) is (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The canonical SMILES for (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is C[C@H]1CC[C@H]([C@@H](C)[C@H]2C[C@H]3[C@@H]4CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2)N(C)C1.

What is the InChIKey of (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

The InChIKey is AJCZYFSHGSRKDD-BFSGSYDSSA-N. The full InChI is InChI=1S/C34H57NO7/c1-18-6-7-26(35(5)16-18)19(2)20-12-24-22-14-27(37)25-13-21(41-32-31(40)30(39)29(38)28(17-36)42-32)8-11-34(25,4)23(22)9-10-33(24,3)15-20/h18-26,28-32,36,38-40H,6-17H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25+,26+,28+,29+,30-,31+,32+,33+,34+/m0/s1.

What are the key properties of (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one?

(3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one has a molecular weight of 591.83 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8S,9S,10R,13R,14S,16S)-16-[(1S)-1-[(2R,5S)-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 163041113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).