tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C40H60N6O11 — CID 22771042

About tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 22771042) has the molecular formula C40H60N6O11 and a molecular weight of 800.95 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• PubChem CID: 22771042
• Molecular Formula: C40H60N6O11
• Molecular Weight: 800.95 g/mol
• Exact Mass: 800.43
• IUPAC Name: tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
• SMILES: CO[C@@]12CC[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]3Oc4c(O/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc5c4[C@@]31CCN(C)C2C5
• InChI: InChI=1S/C40H60N6O11/c1-35(2,3)54-31(47)42-29(43-32(48)55-36(4,5)6)41-23-17-18-40(51-14)25-21-22-15-16-24(27-26(22)39(40,28(23)53-27)19-20-46(25)13)52-30(44-33(49)56-37(7,8)9)45-34(50)57-38(10,11)12/h15-16,23,25,28H,17-21H2,1-14H3,(H,44,45,49,50)(H2,41,42,43,47,48)/t23-,25?,28+,39+,40-/m1/s1
• InChIKey: BKTNIRGANMUEIL-RXNGNRPSSA-N
• XLogP: 6.09
• TPSA: 196.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.95
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The IUPAC name of tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 22771042) is tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

What is the SMILES notation for tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The canonical SMILES for tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CO[C@@]12CC[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@@H]3Oc4c(O/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)ccc5c4[C@@]31CCN(C)C2C5.

What is the InChIKey of tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

The InChIKey is BKTNIRGANMUEIL-RXNGNRPSSA-N. The full InChI is InChI=1S/C40H60N6O11/c1-35(2,3)54-31(47)42-29(43-32(48)55-36(4,5)6)41-23-17-18-40(51-14)25-21-22-15-16-24(27-26(22)39(40,28(23)53-27)19-20-46(25)13)52-30(44-33(49)56-37(7,8)9)45-34(50)57-38(10,11)12/h15-16,23,25,28H,17-21H2,1-14H3,(H,44,45,49,50)(H2,41,42,43,47,48)/t23-,25?,28+,39+,40-/m1/s1.

What are the key properties of tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?

tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 800.95 g/mol, XLogP of 6.09, 3 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (NE)-N-[[(4aS,7R,7aR,12bS)-7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 22771042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).