3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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

C30H44O10 — CID 162854021

About 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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

3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 162854021) has the molecular formula C30H44O10 and a molecular weight of 564.67 g/mol. Its IUPAC name is 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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: 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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: 162854021
• Molecular Formula: C30H44O10
• Molecular Weight: 564.67 g/mol
• Exact Mass: 564.29
• IUPAC Name: 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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: CC12CCC3C(CCC4(O)CC(OC5COC(CO)C(O)C(O)C5)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1
• InChI: InChI=1S/C30H44O10/c1-27-6-3-21-22(30(27,37)9-5-20(27)17-10-25(34)39-14-17)4-8-29(36)12-18(2-7-28(21,29)16-32)40-19-11-23(33)26(35)24(13-31)38-15-19/h10,16,18-24,26,31,33,35-37H,2-9,11-15H2,1H3
• InChIKey: DHAZBDGJARVKIF-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 162.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.67
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 162854021) is 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 CC12CCC3C(CCC4(O)CC(OC5COC(CO)C(O)C(O)C5)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1.

What is the InChIKey of 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 DHAZBDGJARVKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O10/c1-27-6-3-21-22(30(27,37)9-5-20(27)17-10-25(34)39-14-17)4-8-29(36)12-18(2-7-28(21,29)16-32)40-19-11-23(33)26(35)24(13-31)38-15-19/h10,16,18-24,26,31,33,35-37H,2-9,11-15H2,1H3.

What are the key properties of 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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?

3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 564.67 g/mol, XLogP of 0.79, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,6-dihydroxy-7-(hydroxymethyl)oxepan-3-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 162854021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).