ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate

C33H48N2O7 — CID 91094243

About ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate

ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate (PubChem CID 91094243) has the molecular formula C33H48N2O7 and a molecular weight of 584.75 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate
• PubChem CID: 91094243
• Molecular Formula: C33H48N2O7
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.35
• IUPAC Name: ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate
• SMILES: COC1CC1CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC[C@H]3[C@H]1C5
• InChI: InChI=1S/C33H48N2O7/c1-31(2,3)41-26(37)16-22(30(38)42-32(4,5)6)34-21-10-9-20-23-14-18-8-11-24(36)28-27(18)33(20,29(21)40-28)12-13-35(23)17-19-15-25(19)39-7/h8,11,19-23,25,29,34,36H,9-10,12-17H2,1-7H3/t19?,20-,21+,22-,23+,25?,29-,33-/m0/s1
• InChIKey: STZUMSKEKBXVRY-PNQRYIIJSA-N
• XLogP: 3.87
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate (CID 91094243) is ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate is COC1CC1CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC[C@H]3[C@H]1C5.

What is the InChIKey of ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate?

The InChIKey is STZUMSKEKBXVRY-PNQRYIIJSA-N. The full InChI is InChI=1S/C33H48N2O7/c1-31(2,3)41-26(37)16-22(30(38)42-32(4,5)6)34-21-10-9-20-23-14-18-8-11-24(36)28-27(18)33(20,29(21)40-28)12-13-35(23)17-19-15-25(19)39-7/h8,11,19-23,25,29,34,36H,9-10,12-17H2,1-7H3/t19?,20-,21+,22-,23+,25?,29-,33-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate?

ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate has a molecular weight of 584.75 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(4R,4aR,7R,7aR,12bS)-9-hydroxy-3-[(2-methoxycyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate is sourced from PubChem (CID 91094243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).