[(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C34H49N3O10 — CID 122683546

About [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 122683546) has the molecular formula C34H49N3O10 and a molecular weight of 659.78 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 122683546
• Molecular Formula: C34H49N3O10
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.34
• IUPAC Name: [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(OC(=O)CCNC(=O)OC(C)(C)C)CC=C(OC(=O)CCNC(=O)OC(C)(C)C)[C@@H]3O2
• InChI: InChI=1S/C34H49N3O10/c1-20-10-11-22(38)27-26(20)33-16-19-37(9)21(2)34(33,45-25(40)14-18-36-30(42)47-32(6,7)8)15-12-23(28(33)44-27)43-24(39)13-17-35-29(41)46-31(3,4)5/h10-12,21,28,38H,13-19H2,1-9H3,(H,35,41)(H,36,42)/t21-,28+,33+,34-/m1/s1
• InChIKey: OOQQYQPUJQLHCU-UTJLGFFLSA-N
• XLogP: 4.37
• TPSA: 161.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 122683546) is [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(OC(=O)CCNC(=O)OC(C)(C)C)CC=C(OC(=O)CCNC(=O)OC(C)(C)C)[C@@H]3O2.

What is the InChIKey of [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is OOQQYQPUJQLHCU-UTJLGFFLSA-N. The full InChI is InChI=1S/C34H49N3O10/c1-20-10-11-22(38)27-26(20)33-16-19-37(9)21(2)34(33,45-25(40)14-18-36-30(42)47-32(6,7)8)15-12-23(28(33)44-27)43-24(39)13-17-35-29(41)46-31(3,4)5/h10-12,21,28,38H,13-19H2,1-9H3,(H,35,41)(H,36,42)/t21-,28+,33+,34-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

[(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 659.78 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 122683546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).