5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

C29H42O11 — CID 163016430

About 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (PubChem CID 163016430) has the molecular formula C29H42O11 and a molecular weight of 566.64 g/mol. Its IUPAC name is 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.

Molecular Properties

• Compound Name: 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• PubChem CID: 163016430
• Molecular Formula: C29H42O11
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.27
• IUPAC Name: 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES: CC1OC(O)(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O
• InChI: InChI=1S/C29H42O11/c1-15-22(32)23(33)24(34)29(37,39-15)40-17-3-8-26(14-30)19-4-7-25(2)18(16-11-21(31)38-13-16)6-10-28(25,36)20(19)5-9-27(26,35)12-17/h11,14-15,17-20,22-24,32-37H,3-10,12-13H2,1-2H3
• InChIKey: DGEAYOOHPVNVFO-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 183.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The IUPAC name of 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde (CID 163016430) is 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-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 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The canonical SMILES for 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is CC1OC(O)(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O.

What is the InChIKey of 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

The InChIKey is DGEAYOOHPVNVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O11/c1-15-22(32)23(33)24(34)29(37,39-15)40-17-3-8-26(14-30)19-4-7-25(2)18(16-11-21(31)38-13-16)6-10-28(25,36)20(19)5-9-27(26,35)12-17/h11,14-15,17-20,22-24,32-37H,3-10,12-13H2,1-2H3.

What are the key properties of 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde?

5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde has a molecular weight of 566.64 g/mol, XLogP of 0.07, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-(2,3,4,5-tetrahydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde is sourced from PubChem (CID 163016430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).