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

C36H56O14 — CID 163059714

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

3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (PubChem CID 163059714) has the molecular formula C36H56O14 and a molecular weight of 712.83 g/mol. Its IUPAC name is 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• PubChem CID: 163059714
• Molecular Formula: C36H56O14
• Molecular Weight: 712.83 g/mol
• Exact Mass: 712.37
• IUPAC Name: 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES: CO[C@@H]1[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C[C@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)O[C@H]2CO)O[C@@H](C)[C@@H]1O
• InChI: InChI=1S/C36H56O14/c1-16-26(40)31(45-4)29(43)33(47-16)50-30-23(14-37)49-32(28(42)27(30)41)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18+,19+,20+,21-,22+,23-,24+,26-,27-,28+,29-,30+,31-,32+,33-,34+,35-,36-/m0/s1
• InChIKey: DQIYJLQYJNLYLJ-CZFZCKCFSA-N
• XLogP: -0.09
• TPSA: 214.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.83
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	7
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-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one?

The IUPAC name of 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (CID 163059714) is 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one.

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

The canonical SMILES for 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is CO[C@@H]1[C@H](O)[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C[C@H]4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)O[C@H]2CO)O[C@@H](C)[C@@H]1O.

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

The InChIKey is DQIYJLQYJNLYLJ-CZFZCKCFSA-N. The full InChI is InChI=1S/C36H56O14/c1-16-26(40)31(45-4)29(43)33(47-16)50-30-23(14-37)49-32(28(42)27(30)41)48-19-12-18-5-6-22-21(35(18,3)24(38)13-19)7-9-34(2)20(8-10-36(22,34)44)17-11-25(39)46-15-17/h11,16,18-24,26-33,37-38,40-44H,5-10,12-15H2,1-4H3/t16-,18+,19+,20+,21-,22+,23-,24+,26-,27-,28+,29-,30+,31-,32+,33-,34+,35-,36-/m0/s1.

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

3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one has a molecular weight of 712.83 g/mol, XLogP of -0.09, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3R,4S,5S,6S)-5-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is sourced from PubChem (CID 163059714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).