[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C42H46N2O7 — CID 18393654

About [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 18393654) has the molecular formula C42H46N2O7 and a molecular weight of 690.84 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 18393654
• Molecular Formula: C42H46N2O7
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.33
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](N(CC(=O)c4ccccc4)C(=O)CCCCC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341
• InChI: InChI=1S/C42H46N2O7/c1-26(45)50-37-23-35(47)30-22-33-31-18-19-32(41-42(31,39(30)40(37)51-41)20-21-43(33)24-27-16-17-27)44(25-36(48)29-12-6-3-7-13-29)38(49)15-9-8-14-34(46)28-10-4-2-5-11-28/h2-7,10-13,23,27,31-33,41,47H,8-9,14-22,24-25H2,1H3/t31-,32+,33+,41-,42-/m0/s1
• InChIKey: HSMOEDDGHUGYDD-DOXCWDJSSA-N
• XLogP: 6.29
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The IUPAC name of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 18393654) is [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1cc(O)c2c3c1O[C@H]1[C@H](N(CC(=O)c4ccccc4)C(=O)CCCCC(=O)c4ccccc4)CC[C@H]4[C@@H](C2)N(CC2CC2)CC[C@@]341.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is HSMOEDDGHUGYDD-DOXCWDJSSA-N. The full InChI is InChI=1S/C42H46N2O7/c1-26(45)50-37-23-35(47)30-22-33-31-18-19-32(41-42(31,39(30)40(37)51-41)20-21-43(33)24-27-16-17-27)44(25-36(48)29-12-6-3-7-13-29)38(49)15-9-8-14-34(46)28-10-4-2-5-11-28/h2-7,10-13,23,27,31-33,41,47H,8-9,14-22,24-25H2,1H3/t31-,32+,33+,41-,42-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 690.84 g/mol, XLogP of 6.29, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-11-hydroxy-7-[(6-oxo-6-phenylhexanoyl)-phenacylamino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 18393654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).