O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate

C68H109N7O13S2Si4 — CID 160753897

About O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate

O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate (PubChem CID 160753897) has the molecular formula C68H109N7O13S2Si4 and a molecular weight of 1409.13 g/mol. Its IUPAC name is O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate.

Molecular Properties

• Compound Name: O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate
• PubChem CID: 160753897
• Molecular Formula: C68H109N7O13S2Si4
• Molecular Weight: 1409.13 g/mol
• Exact Mass: 1407.66
• IUPAC Name: O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate
• SMILES: C=C[Si](C)(O[Si](C)(C)C)O[Si](C)(CCSCC(NC(C)=O)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(N)Cc1ccccc1)C(=O)NCCN(C)C(=S)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)O[Si](C)(C)CCCC
• InChI: InChI=1S/C68H109N7O13S2Si4/c1-15-17-38-92(11,12)87-94(14,88-93(13,16-2)86-91(8,9)10)39-37-90-45-54(73-48(5)76)56(78)40-46(3)63(79)72-47(4)55(77)42-52(25-21-22-33-70-65(81)53(69)41-49-23-19-18-20-24-49)64(80)71-34-36-74(6)66(89)84-58-30-31-68(82)59-43-51-28-29-57(83-7)61-60(51)67(68,62(58)85-61)32-35-75(59)44-50-26-27-50/h16,18-20,23-24,28-30,46-47,50,52-54,59,62,82H,2,15,17,21-22,25-27,31-45,69H2,1,3-14H3,(H,70,81)(H,71,80)(H,72,79)(H,73,76)/t46?,47?,52?,53?,54?,59-,62+,67+,68-,93?,94?/m1/s1
• InChIKey: OIXHPTZMZVIZIA-QSQOTMAHSA-N
• XLogP: 8.63
• TPSA: 258.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1409.13
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate?

The IUPAC name of O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate (CID 160753897) is O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate.

What is the SMILES notation for O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate?

The canonical SMILES for O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate is C=C[Si](C)(O[Si](C)(C)C)O[Si](C)(CCSCC(NC(C)=O)C(=O)CC(C)C(=O)NC(C)C(=O)CC(CCCCNC(=O)C(N)Cc1ccccc1)C(=O)NCCN(C)C(=S)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)O[Si](C)(C)CCCC.

What is the InChIKey of O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate?

The InChIKey is OIXHPTZMZVIZIA-QSQOTMAHSA-N. The full InChI is InChI=1S/C68H109N7O13S2Si4/c1-15-17-38-92(11,12)87-94(14,88-93(13,16-2)86-91(8,9)10)39-37-90-45-54(73-48(5)76)56(78)40-46(3)63(79)72-47(4)55(77)42-52(25-21-22-33-70-65(81)53(69)41-49-23-19-18-20-24-49)64(80)71-34-36-74(6)66(89)84-58-30-31-68(82)59-43-51-28-29-57(83-7)61-60(51)67(68,62(58)85-61)32-35-75(59)44-50-26-27-50/h16,18-20,23-24,28-30,46-47,50,52-54,59,62,82H,2,15,17,21-22,25-27,31-45,69H2,1,3-14H3,(H,70,81)(H,71,80)(H,72,79)(H,73,76)/t46?,47?,52?,53?,54?,59-,62+,67+,68-,93?,94?/m1/s1.

What are the key properties of O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate?

O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate has a molecular weight of 1409.13 g/mol, XLogP of 8.63, 40 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for O-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]] N-[2-[[5-[[5-acetamido-6-[2-[[butyl(dimethyl)silyl]oxy-(ethenyl-methyl-trimethylsilyloxysilyl)oxy-methylsilyl]ethylsulfanyl]-2-methyl-4-oxohexanoyl]amino]-2-[4-[(2-amino-3-phenylpropanoyl)amino]butyl]-4-oxohexanoyl]amino]ethyl]-N-methylcarbamothioate is sourced from PubChem (CID 160753897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).