(3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde

C35H52O15 — CID 124903872

About (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde

(3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde (PubChem CID 124903872) has the molecular formula C35H52O15 and a molecular weight of 712.79 g/mol. Its IUPAC name is (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde
• PubChem CID: 124903872
• Molecular Formula: C35H52O15
• Molecular Weight: 712.79 g/mol
• Exact Mass: 712.33
• IUPAC Name: (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde
• SMILES: C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)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/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19-,20+,21-,22-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33-,34+,35-/m0/s1
• InChIKey: CAYUJEAJKPLCAV-MGVUUQDVSA-N
• XLogP: -1.43
• 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	-1.43
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 (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde?

The IUPAC name of (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde (CID 124903872) is (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde.

What is the SMILES notation for (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde?

The canonical SMILES for (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde is C[C@@H]1O[C@H](O[C@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)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 (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde?

The InChIKey is CAYUJEAJKPLCAV-MGVUUQDVSA-N. The full InChI is InChI=1S/C35H52O15/c1-16-29(50-31-27(42)25(40)24(39)22(13-36)49-31)26(41)28(43)30(47-16)48-18-3-8-33(15-37)20-4-7-32(2)19(17-11-23(38)46-14-17)6-10-35(32,45)21(20)5-9-34(33,44)12-18/h11,15-16,18-22,24-31,36,39-45H,3-10,12-14H2,1-2H3/t16-,18-,19-,20+,21-,22-,24-,25+,26+,27-,28-,29-,30+,31-,32+,33-,34+,35-/m0/s1.

What are the key properties of (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde?

(3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde has a molecular weight of 712.79 g/mol, XLogP of -1.43, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R,8S,9R,10S,13R,14S,17S)-3-[(2S,3S,4R,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 124903872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).