(1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C26H42O9 — CID 44715259

About (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

(1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 44715259) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• PubChem CID: 44715259
• Molecular Formula: C26H42O9
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.28
• IUPAC Name: (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• SMILES: CC1(C(O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CCC2C(=CCC3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
• InChI: InChI=1S/C26H42O9/c1-24(18(28)13-34-22-21(31)20(30)19(29)16(12-27)35-22)10-7-15-14(11-24)5-6-17-25(15,2)8-4-9-26(17,3)23(32)33/h5,15-22,27-31H,4,6-13H2,1-3H3,(H,32,33)/t15?,16-,17?,18?,19-,20+,21+,22+,24?,25-,26-/m1/s1
• InChIKey: KXBJSCLFLJEGIJ-HCMDKNARSA-N
• XLogP: 1.20
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?

The IUPAC name of (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 44715259) is (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

What is the SMILES notation for (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?

The canonical SMILES for (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is CC1(C(O)CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CCC2C(=CCC3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1.

What is the InChIKey of (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?

The InChIKey is KXBJSCLFLJEGIJ-HCMDKNARSA-N. The full InChI is InChI=1S/C26H42O9/c1-24(18(28)13-34-22-21(31)20(30)19(29)16(12-27)35-22)10-7-15-14(11-24)5-6-17-25(15,2)8-4-9-26(17,3)23(32)33/h5,15-22,27-31H,4,6-13H2,1-3H3,(H,32,33)/t15?,16-,17?,18?,19-,20+,21+,22+,24?,25-,26-/m1/s1.

What are the key properties of (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid?

(1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 498.61 g/mol, XLogP of 1.20, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR)-7-[1-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 44715259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).