2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

C26H42O9 — CID 14733580

About 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one

2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (PubChem CID 14733580) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.

Molecular Properties

• Compound Name: 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
• PubChem CID: 14733580
• Molecular Formula: C26H42O9
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.28
• IUPAC Name: 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
• SMILES: CC1(C(O)COC2OC(CO)C(O)C(O)C2O)C=C2CCC3C(C)(C)C(O)C(=O)CC3(C)C2CC1
• InChI: InChI=1S/C26H42O9/c1-24(2)17-6-5-13-9-25(3,8-7-14(13)26(17,4)10-15(28)22(24)33)18(29)12-34-23-21(32)20(31)19(30)16(11-27)35-23/h9,14,16-23,27,29-33H,5-8,10-12H2,1-4H3
• InChIKey: YFKAYAOLPCDYJT-UHFFFAOYSA-N
• XLogP: 0.28
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?

The IUPAC name of 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one (CID 14733580) is 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one.

What is the SMILES notation for 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?

The canonical SMILES for 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is CC1(C(O)COC2OC(CO)C(O)C(O)C2O)C=C2CCC3C(C)(C)C(O)C(=O)CC3(C)C2CC1.

What is the InChIKey of 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?

The InChIKey is YFKAYAOLPCDYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O9/c1-24(2)17-6-5-13-9-25(3,8-7-14(13)26(17,4)10-15(28)22(24)33)18(29)12-34-23-21(32)20(31)19(30)16(11-27)35-23/h9,14,16-23,27,29-33H,5-8,10-12H2,1-4H3.

What are the key properties of 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one?

2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one has a molecular weight of 498.61 g/mol, XLogP of 0.28, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-[1-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one is sourced from PubChem (CID 14733580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).