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

C34H50O14 — CID 163054734

About (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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 163054734) has the molecular formula C34H50O14 and a molecular weight of 682.76 g/mol. Its IUPAC name is (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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: 163054734
• Molecular Formula: C34H50O14
• Molecular Weight: 682.76 g/mol
• Exact Mass: 682.32
• IUPAC Name: (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C34H50O14/c1-16-28(48-29-26(40)25(39)24(38)22(13-35)47-29)27(41)30(45-16)46-18-3-8-32(15-36)20-4-7-31(2)19(17-11-23(37)44-14-17)6-10-34(31,43)21(20)5-9-33(32,42)12-18/h11,15-16,18-22,24-30,35,38-43H,3-10,12-14H2,1-2H3/t16-,18+,19-,20-,21-,22-,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+/m1/s1
• InChIKey: RBZAHLQIALSDDN-OPHLMYIHSA-N
• XLogP: -0.79
• TPSA: 221.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.76
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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 163054734) is (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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 RBZAHLQIALSDDN-OPHLMYIHSA-N. The full InChI is InChI=1S/C34H50O14/c1-16-28(48-29-26(40)25(39)24(38)22(13-35)47-29)27(41)30(45-16)46-18-3-8-32(15-36)20-4-7-31(2)19(17-11-23(37)44-14-17)6-10-34(31,43)21(20)5-9-33(32,42)12-18/h11,15-16,18-22,24-30,35,38-43H,3-10,12-14H2,1-2H3/t16-,18+,19-,20-,21-,22-,24-,25+,26-,27+,28-,29+,30-,31-,32+,33+,34+/m1/s1.

What are the key properties of (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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 682.76 g/mol, XLogP of -0.79, 7 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,8R,9R,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2S,3S,4S,5R)-3-hydroxy-5-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]oxy-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 163054734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).