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

C35H52O15 — CID 162950438

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

(3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 162950438) has the molecular formula C35H52O15 and a molecular weight of 712.79 g/mol. Its IUPAC name is (3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: (3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 162950438
• Molecular Formula: C35H52O15
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.33
• IUPAC Name: (3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: C[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C35H52O15/c1-15-30(50-32-28(43)26(41)25(40)22(12-36)49-32)27(42)29(44)31(47-15)48-18-5-7-34(14-37)17(10-18)3-4-20-24(34)21(38)11-33(2)19(6-8-35(20,33)45)16-9-23(39)46-13-16/h9,14-15,17-22,24-32,36,38,40-45H,3-8,10-13H2,1-2H3/t15-,17-,18-,19+,20-,21-,22-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+/m1/s1
• InChIKey: GRHVHJOALYNPBX-DIGJXPPVSA-N
• XLogP: -1.57
• TPSA: 242.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.79
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde (CID 162950438) is (3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde.

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

The canonical SMILES for (3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is C[C@H]1O[C@H](O[C@@H]2CC[C@@]3(C=O)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[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 (3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde?

The InChIKey is GRHVHJOALYNPBX-DIGJXPPVSA-N. The full InChI is InChI=1S/C35H52O15/c1-15-30(50-32-28(43)26(41)25(40)22(12-36)49-32)27(42)29(44)31(47-15)48-18-5-7-34(14-37)17(10-18)3-4-20-24(34)21(38)11-33(2)19(6-8-35(20,33)45)16-9-23(39)46-13-16/h9,14-15,17-22,24-32,36,38,40-45H,3-8,10-13H2,1-2H3/t15-,17-,18-,19+,20-,21-,22-,24-,25-,26-,27+,28-,29-,30-,31-,32-,33-,34-,35+/m1/s1.

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

(3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 712.79 g/mol, XLogP of -1.57, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R,8R,9S,10R,11R,13R,14S,17S)-3-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-11,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 162950438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).