[[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate

C32H45NO6 — CID 129420188

About [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate

[[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate (PubChem CID 129420188) has the molecular formula C32H45NO6 and a molecular weight of 539.71 g/mol. Its IUPAC name is [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate.

Molecular Properties

• Compound Name: [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate
• PubChem CID: 129420188
• Molecular Formula: C32H45NO6
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.32
• IUPAC Name: [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate
• SMILES: C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](CN(C[C@H]4C(=O)O[C@H]5C[C@@]6(C)CCCC(=C)[C@@H]6C[C@H]54)OC(C)=O)[C@H]3C[C@@H]12
• InChI: InChI=1S/C32H45NO6/c1-18-8-6-10-31(4)14-27-21(12-25(18)31)23(29(35)37-27)16-33(39-20(3)34)17-24-22-13-26-19(2)9-7-11-32(26,5)15-28(22)38-30(24)36/h21-28H,1-2,6-17H2,3-5H3/t21-,22+,23+,24-,25-,26-,27-,28+,31+,32-/m0/s1
• InChIKey: MCCXNEZASUGBKE-RSKDIGKNSA-N
• XLogP: 5.39
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate?

The IUPAC name of [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate (CID 129420188) is [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate.

What is the SMILES notation for [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate?

The canonical SMILES for [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate is C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@@H](CN(C[C@H]4C(=O)O[C@H]5C[C@@]6(C)CCCC(=C)[C@@H]6C[C@H]54)OC(C)=O)[C@H]3C[C@@H]12.

What is the InChIKey of [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate?

The InChIKey is MCCXNEZASUGBKE-RSKDIGKNSA-N. The full InChI is InChI=1S/C32H45NO6/c1-18-8-6-10-31(4)14-27-21(12-25(18)31)23(29(35)37-27)16-33(39-20(3)34)17-24-22-13-26-19(2)9-7-11-32(26,5)15-28(22)38-30(24)36/h21-28H,1-2,6-17H2,3-5H3/t21-,22+,23+,24-,25-,26-,27-,28+,31+,32-/m0/s1.

What are the key properties of [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate?

[[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate has a molecular weight of 539.71 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,3aR,4aS,8aS,9aR)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl-[[(3S,3aS,4aS,8aR,9aS)-8a-methyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-3-yl]methyl]amino] acetate is sourced from PubChem (CID 129420188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).