[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate

C37H53N3O8 — CID 158636155

About [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate (PubChem CID 158636155) has the molecular formula C37H53N3O8 and a molecular weight of 667.84 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate
• PubChem CID: 158636155
• Molecular Formula: C37H53N3O8
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.38
• IUPAC Name: [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate
• SMILES: CC(CCCCNC(=O)OC(C)(C)C)C(=O)CCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C37H53N3O8/c1-23(9-6-7-18-38-33(43)48-35(2,3)4)26(41)10-8-19-39(5)34(44)46-28-14-13-25-21-29-37(45)16-15-27(42)32-36(37,30(25)31(28)47-32)17-20-40(29)22-24-11-12-24/h13-14,23-24,29,32,45H,6-12,15-22H2,1-5H3,(H,38,43)/t23?,29-,32+,36+,37-/m1/s1
• InChIKey: HZUKEMJLPBYXNS-WFYPSECXSA-N
• XLogP: 4.93
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate?

The IUPAC name of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate (CID 158636155) is [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate is CC(CCCCNC(=O)OC(C)(C)C)C(=O)CCCN(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate?

The InChIKey is HZUKEMJLPBYXNS-WFYPSECXSA-N. The full InChI is InChI=1S/C37H53N3O8/c1-23(9-6-7-18-38-33(43)48-35(2,3)4)26(41)10-8-19-39(5)34(44)46-28-14-13-25-21-29-37(45)16-15-27(42)32-36(37,30(25)31(28)47-32)17-20-40(29)22-24-11-12-24/h13-14,23-24,29,32,45H,6-12,15-22H2,1-5H3,(H,38,43)/t23?,29-,32+,36+,37-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate?

[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate has a molecular weight of 667.84 g/mol, XLogP of 4.93, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] N-methyl-N-[5-methyl-9-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononyl]carbamate is sourced from PubChem (CID 158636155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).