[(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

C32H45NO9 — CID 124902609

About [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

[(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (PubChem CID 124902609) has the molecular formula C32H45NO9 and a molecular weight of 587.71 g/mol. Its IUPAC name is [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• PubChem CID: 124902609
• Molecular Formula: C32H45NO9
• Molecular Weight: 587.71 g/mol
• Exact Mass: 587.31
• IUPAC Name: [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate
• SMILES: CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O
• InChI: InChI=1S/C32H45NO9/c1-18-28(41-19(2)34)25(38-4)14-27(40-18)42-21-5-10-30(17-33)23-6-9-29(3)22(20-13-26(35)39-16-20)8-12-32(29,37)24(23)7-11-31(30,36)15-21/h13,18,21-25,27-28,36-37H,5-12,14-16H2,1-4H3/t18-,21-,22+,23-,24-,25-,27+,28+,29-,30+,31+,32+/m1/s1
• InChIKey: OQFQIRJFROWFPR-RNBKJCGMSA-N
• XLogP: 3.33
• TPSA: 144.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate (CID 124902609) is [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(C#N)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

The InChIKey is OQFQIRJFROWFPR-RNBKJCGMSA-N. The full InChI is InChI=1S/C32H45NO9/c1-18-28(41-19(2)34)25(38-4)14-27(40-18)42-21-5-10-30(17-33)23-6-9-29(3)22(20-13-26(35)39-16-20)8-12-32(29,37)24(23)7-11-31(30,36)15-21/h13,18,21-25,27-28,36-37H,5-12,14-16H2,1-4H3/t18-,21-,22+,23-,24-,25-,27+,28+,29-,30+,31+,32+/m1/s1.

What are the key properties of [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate?

[(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate has a molecular weight of 587.71 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6R)-6-[[(3R,5S,8R,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 124902609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).