1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

C34H50O12 — CID 163065879

About 1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (PubChem CID 163065879) has the molecular formula C34H50O12 and a molecular weight of 650.76 g/mol. Its IUPAC name is 1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

Molecular Properties

• Compound Name: 1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• PubChem CID: 163065879
• Molecular Formula: C34H50O12
• Molecular Weight: 650.76 g/mol
• Exact Mass: 650.33
• IUPAC Name: 1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• SMILES: CC(=O)OCC1OC(OCCC2(C)CCC3C(=CCC4C(C)(C(=O)O)CCCC34C)C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C34H50O12/c1-19(35)42-18-25-27(43-20(2)36)28(44-21(3)37)29(45-22(4)38)30(46-25)41-16-15-32(5)14-11-24-23(17-32)9-10-26-33(24,6)12-8-13-34(26,7)31(39)40/h9,24-30H,8,10-18H2,1-7H3,(H,39,40)
• InChIKey: MXNIPMIDOUSAGP-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 160.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.76
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid (CID 163065879) is 1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid.

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

The canonical SMILES for 1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is CC(=O)OCC1OC(OCCC2(C)CCC3C(=CCC4C(C)(C(=O)O)CCCC34C)C2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

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

The InChIKey is MXNIPMIDOUSAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O12/c1-19(35)42-18-25-27(43-20(2)36)28(44-21(3)37)29(45-22(4)38)30(46-25)41-16-15-32(5)14-11-24-23(17-32)9-10-26-33(24,6)12-8-13-34(26,7)31(39)40/h9,24-30H,8,10-18H2,1-7H3,(H,39,40).

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

1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid has a molecular weight of 650.76 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4a,7-trimethyl-7-[2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid is sourced from PubChem (CID 163065879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).