[(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

C37H56O14 — CID 10010126

About [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

[(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (PubChem CID 10010126) has the molecular formula C37H56O14 and a molecular weight of 724.84 g/mol. Its IUPAC name is [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

Molecular Properties

• Compound Name: [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• PubChem CID: 10010126
• Molecular Formula: C37H56O14
• Molecular Weight: 724.84 g/mol
• Exact Mass: 724.37
• IUPAC Name: [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• SMILES: CC(=O)O[C@H]1C[C@]2(O)C3CCC4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C)O5)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1=CC(=O)OC1
• InChI: InChI=1S/C37H56O14/c1-17-33(51-34-32(44)31(43)30(42)26(15-38)50-34)24(40)13-28(47-17)49-21-7-9-35(3)20(12-21)5-6-23-22(35)8-10-36(4)29(19-11-27(41)46-16-19)25(48-18(2)39)14-37(23,36)45/h11,17,20-26,28-34,38,40,42-45H,5-10,12-16H2,1-4H3/t17-,20?,21+,22?,23?,24+,25+,26-,28+,29+,30-,31+,32-,33-,34-,35+,36-,37+/m1/s1
• InChIKey: YZMYUSLXATVAEH-UDMXWTFXSA-N
• XLogP: 0.85
• TPSA: 210.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.84
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate (CID 10010126) is [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate.

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

The canonical SMILES for [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is CC(=O)O[C@H]1C[C@]2(O)C3CCC4C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](C)O5)CC[C@]4(C)C3CC[C@]2(C)[C@H]1C1=CC(=O)OC1.

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

The InChIKey is YZMYUSLXATVAEH-UDMXWTFXSA-N. The full InChI is InChI=1S/C37H56O14/c1-17-33(51-34-32(44)31(43)30(42)26(15-38)50-34)24(40)13-28(47-17)49-21-7-9-35(3)20(12-21)5-6-23-22(35)8-10-36(4)29(19-11-27(41)46-16-19)25(48-18(2)39)14-37(23,36)45/h11,17,20-26,28-34,38,40,42-45H,5-10,12-16H2,1-4H3/t17-,20?,21+,22?,23?,24+,25+,26-,28+,29+,30-,31+,32-,33-,34-,35+,36-,37+/m1/s1.

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

[(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate has a molecular weight of 724.84 g/mol, XLogP of 0.85, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate is sourced from PubChem (CID 10010126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).