[(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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate

C64H86N8O15 — CID 121338138

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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate

[(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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate (PubChem CID 121338138) has the molecular formula C64H86N8O15 and a molecular weight of 1207.43 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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate.

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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate
• PubChem CID: 121338138
• Molecular Formula: C64H86N8O15
• Molecular Weight: 1207.43 g/mol
• Exact Mass: 1206.62
• 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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate
• SMILES: CC(C)(C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)N(CCN)C(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)N(CCN)C(C)(C)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C64H86N8O15/c1-59(2,57(79)84-43-11-9-39-33-45-63(81)19-17-41(73)55-61(63,51(39)53(43)86-55)21-27-69(45)35-37-5-6-37)71(29-23-65)49(77)15-13-47(75)67-25-31-83-32-26-68-48(76)14-16-50(78)72(30-24-66)60(3,4)58(80)85-44-12-10-40-34-46-64(82)20-18-42(74)56-62(64,52(40)54(44)87-56)22-28-70(46)36-38-7-8-38/h9-12,37-38,45-46,55-56,81-82H,5-8,13-36,65-66H2,1-4H3,(H,67,75)(H,68,76)/t45-,46-,55+,56+,61+,62+,63-,64-/m1/s1
• InChIKey: IOJCBQBDZVGLCZ-WORUSDJBSA-N
• XLogP: 1.41
• TPSA: 312.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1207.43
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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,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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate?

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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate (CID 121338138) 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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate.

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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate?

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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate is CC(C)(C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)N(CCN)C(=O)CCC(=O)NCCOCCNC(=O)CCC(=O)N(CCN)C(C)(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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate?

The InChIKey is IOJCBQBDZVGLCZ-WORUSDJBSA-N. The full InChI is InChI=1S/C64H86N8O15/c1-59(2,57(79)84-43-11-9-39-33-45-63(81)19-17-41(73)55-61(63,51(39)53(43)86-55)21-27-69(45)35-37-5-6-37)71(29-23-65)49(77)15-13-47(75)67-25-31-83-32-26-68-48(76)14-16-50(78)72(30-24-66)60(3,4)58(80)85-44-12-10-40-34-46-64(82)20-18-42(74)56-62(64,52(40)54(44)87-56)22-28-70(46)36-38-7-8-38/h9-12,37-38,45-46,55-56,81-82H,5-8,13-36,65-66H2,1-4H3,(H,67,75)(H,68,76)/t45-,46-,55+,56+,61+,62+,63-,64-/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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate?

[(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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate has a molecular weight of 1207.43 g/mol, XLogP of 1.41, 26 rotatable bonds, 6 hydrogen bond donors, and 19 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] 2-[[4-[2-[2-[[4-[[1-[[(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]oxy]-2-methyl-1-oxopropan-2-yl]-(2-aminoethyl)amino]-4-oxobutanoyl]amino]ethoxy]ethylamino]-4-oxobutanoyl]-(2-aminoethyl)amino]-2-methylpropanoate is sourced from PubChem (CID 121338138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).