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

C35H54O14 — CID 124901536

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

3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 124901536) has the molecular formula C35H54O14 and a molecular weight of 698.80 g/mol. Its IUPAC name is 3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 124901536
• Molecular Formula: C35H54O14
• Molecular Weight: 698.80 g/mol
• Exact Mass: 698.35
• IUPAC Name: 3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(CO)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H54O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-38,40-44H,3-10,12-16H2,1-2H3/t17-,19+,20+,21+,22-,23-,24-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-/m0/s1
• InChIKey: ZOETZSGSRHQMDI-BRWHMQCCSA-N
• XLogP: -0.60
• TPSA: 225.06 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.80
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	8
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 3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 124901536) is 3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

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

The canonical SMILES for 3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(CO)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)C[C@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is ZOETZSGSRHQMDI-BRWHMQCCSA-N. The full InChI is InChI=1S/C35H54O14/c1-17-30(49-31-29(42)28(41)27(40)24(14-36)48-31)23(38)12-26(46-17)47-19-3-8-33(16-37)21-4-7-32(2)20(18-11-25(39)45-15-18)6-10-35(32,44)22(21)5-9-34(33,43)13-19/h11,17,19-24,26-31,36-38,40-44H,3-10,12-16H2,1-2H3/t17-,19+,20+,21+,22-,23-,24-,26+,27-,28+,29-,30-,31+,32+,33-,34-,35-/m0/s1.

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

3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 698.80 g/mol, XLogP of -0.60, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,5S,8S,9R,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-3-[(2S,4S,5R,6S)-4-hydroxy-6-methyl-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 124901536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).