4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate

C59H73N3O18 — CID 122682098

About 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate

4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate (PubChem CID 122682098) has the molecular formula C59H73N3O18 and a molecular weight of 1112.24 g/mol. Its IUPAC name is 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate.

Molecular Properties

• Compound Name: 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate
• PubChem CID: 122682098
• Molecular Formula: C59H73N3O18
• Molecular Weight: 1112.24 g/mol
• Exact Mass: 1111.49
• IUPAC Name: 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)C[C@H](NC(=O)[C@@H](OC(=O)OC(C)(C)C)c2ccccc2)C(=O)OC(C)(C)C)=CC[C@@]3(OC(=O)C[C@H](NC(=O)[C@@H](OC(=O)OC(C)(C)C)c2ccccc2)C(=O)OC(C)(C)C)[C@H]1C5
• InChI: InChI=1S/C59H73N3O18/c1-54(2,3)77-50(68)36(60-48(66)44(33-20-16-14-17-21-33)74-52(70)79-56(7,8)9)31-41(64)72-39-26-27-59(40-30-35-24-25-38(63)46-43(35)58(59,47(39)73-46)28-29-62(40)13)76-42(65)32-37(51(69)78-55(4,5)6)61-49(67)45(34-22-18-15-19-23-34)75-53(71)80-57(10,11)12/h14-26,36-37,40,44-45,47,63H,27-32H2,1-13H3,(H,60,66)(H,61,67)/t36-,37-,40+,44-,45-,47-,58-,59+/m0/s1
• InChIKey: CZEOCSLXWZDQED-ORBBXHCMSA-N
• XLogP: 7.58
• TPSA: 267.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.24
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate?

The IUPAC name of 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate (CID 122682098) is 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate.

What is the SMILES notation for 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate?

The canonical SMILES for 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)C[C@H](NC(=O)[C@@H](OC(=O)OC(C)(C)C)c2ccccc2)C(=O)OC(C)(C)C)=CC[C@@]3(OC(=O)C[C@H](NC(=O)[C@@H](OC(=O)OC(C)(C)C)c2ccccc2)C(=O)OC(C)(C)C)[C@H]1C5.

What is the InChIKey of 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate?

The InChIKey is CZEOCSLXWZDQED-ORBBXHCMSA-N. The full InChI is InChI=1S/C59H73N3O18/c1-54(2,3)77-50(68)36(60-48(66)44(33-20-16-14-17-21-33)74-52(70)79-56(7,8)9)31-41(64)72-39-26-27-59(40-30-35-24-25-38(63)46-43(35)58(59,47(39)73-46)28-29-62(40)13)76-42(65)32-37(51(69)78-55(4,5)6)61-49(67)45(34-22-18-15-19-23-34)75-53(71)80-57(10,11)12/h14-26,36-37,40,44-45,47,63H,27-32H2,1-13H3,(H,60,66)(H,61,67)/t36-,37-,40+,44-,45-,47-,58-,59+/m0/s1.

What are the key properties of 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate?

4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate has a molecular weight of 1112.24 g/mol, XLogP of 7.58, 16 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(4R,4aS,7aR,12bS)-9-hydroxy-3-methyl-4a-[(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]-4-oxobutanoyl]oxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 1-O-tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-phenylacetyl]amino]butanedioate is sourced from PubChem (CID 122682098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).