1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid

C83H96N4O33 — CID 157428129

About 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid

1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid (PubChem CID 157428129) has the molecular formula C83H96N4O33 and a molecular weight of 1677.68 g/mol. Its IUPAC name is 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid
• PubChem CID: 157428129
• Molecular Formula: C83H96N4O33
• Molecular Weight: 1677.68 g/mol
• Exact Mass: 1676.60
• IUPAC Name: 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid
• SMILES: CC(=O)C[C@H](OC(=O)[C@H](C)OC(=O)CCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.CC(=O)[C@H](C)NC(=O)[C@H](C)OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)[C@H](CC(=O)O)OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C29H33NO12.C28H34N2O10.C26H29NO11/c1-14(31)12-19(26(35)36)41-27(37)15(2)39-21(33)6-7-22(34)40-18-8-9-29(38)20-13-16-4-5-17(32)24-23(16)28(29,25(18)42-24)10-11-30(20)3;1-13(14(2)31)29-25(35)15(3)38-21(34)12-18(33)26(36)39-19-7-8-28(37)20-11-16-5-6-17(32)23-22(16)27(28,24(19)40-23)9-10-30(20)4;1-12(28)17(11-19(31)32)36-20(33)10-15(30)24(34)37-16-5-6-26(35)18-9-13-3-4-14(29)22-21(13)25(26,23(16)38-22)7-8-27(18)2/h4-5,8,15,19-20,25,32,38H,6-7,9-13H2,1-3H3,(H,35,36);5-7,13,15,18,20,24,32-33,37H,8-12H2,1-4H3,(H,29,35);3-5,15,17-18,23,29-30,35H,6-11H2,1-2H3,(H,31,32)/t15-,19-,20+,25-,28-,29+;13-,15-,18-,20+,24-,27-,28+;15-,17-,18+,23-,25-,26+/m000/s1
• InChIKey: BQEYEGBKCDFDLX-YRJOAFFBSA-N
• XLogP: 0.83
• TPSA: 538.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.68
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid?

The IUPAC name of 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid (CID 157428129) is 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid.

What is the SMILES notation for 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid?

The canonical SMILES for 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid is CC(=O)C[C@H](OC(=O)[C@H](C)OC(=O)CCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)O.CC(=O)[C@H](C)NC(=O)[C@H](C)OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.CC(=O)[C@H](CC(=O)O)OC(=O)C[C@H](O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid?

The InChIKey is BQEYEGBKCDFDLX-YRJOAFFBSA-N. The full InChI is InChI=1S/C29H33NO12.C28H34N2O10.C26H29NO11/c1-14(31)12-19(26(35)36)41-27(37)15(2)39-21(33)6-7-22(34)40-18-8-9-29(38)20-13-16-4-5-17(32)24-23(16)28(29,25(18)42-24)10-11-30(20)3;1-13(14(2)31)29-25(35)15(3)38-21(34)12-18(33)26(36)39-19-7-8-28(37)20-11-16-5-6-17(32)23-22(16)27(28,24(19)40-23)9-10-30(20)4;1-12(28)17(11-19(31)32)36-20(33)10-15(30)24(34)37-16-5-6-26(35)18-9-13-3-4-14(29)22-21(13)25(26,23(16)38-22)7-8-27(18)2/h4-5,8,15,19-20,25,32,38H,6-7,9-13H2,1-3H3,(H,35,36);5-7,13,15,18,20,24,32-33,37H,8-12H2,1-4H3,(H,29,35);3-5,15,17-18,23,29-30,35H,6-11H2,1-2H3,(H,31,32)/t15-,19-,20+,25-,28-,29+;13-,15-,18-,20+,24-,27-,28+;15-,17-,18+,23-,25-,26+/m000/s1.

What are the key properties of 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid?

1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid has a molecular weight of 1677.68 g/mol, XLogP of 0.83, 26 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl] (2S)-2-hydroxybutanedioate;(3S)-3-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-4-oxopentanoic acid;(2S)-2-[(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxy-4-oxopentanoic acid is sourced from PubChem (CID 157428129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).