2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate

C28H36N2O9 — CID 129184157

About 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate

2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate (PubChem CID 129184157) has the molecular formula C28H36N2O9 and a molecular weight of 544.60 g/mol. Its IUPAC name is 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate
• PubChem CID: 129184157
• Molecular Formula: C28H36N2O9
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.24
• IUPAC Name: 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)CCNC(=O)CCC(=O)OC(C)(C)O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314
• InChI: InChI=1S/C28H36N2O9/c1-26(2,34)39-22(33)8-7-20(31)29-13-10-21(32)37-18-9-11-28(35)19-15-16-5-6-17(36-4)24-23(16)27(28,25(18)38-24)12-14-30(19)3/h5-6,9,19,25,34-35H,7-8,10-15H2,1-4H3,(H,29,31)/t19-,25+,27+,28-/m0/s1
• InChIKey: BCQMBAFNMUEUHH-PANKTVPPSA-N
• XLogP: 1.07
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate?

The IUPAC name of 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate (CID 129184157) is 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate.

What is the SMILES notation for 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate?

The canonical SMILES for 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate is COc1ccc2c3c1O[C@@H]1C(OC(=O)CCNC(=O)CCC(=O)OC(C)(C)O)=CC[C@]4(O)[C@H](C2)N(C)CC[C@@]314.

What is the InChIKey of 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate?

The InChIKey is BCQMBAFNMUEUHH-PANKTVPPSA-N. The full InChI is InChI=1S/C28H36N2O9/c1-26(2,34)39-22(33)8-7-20(31)29-13-10-21(32)37-18-9-11-28(35)19-15-16-5-6-17(36-4)24-23(16)27(28,25(18)38-24)12-14-30(19)3/h5-6,9,19,25,34-35H,7-8,10-15H2,1-4H3,(H,29,31)/t19-,25+,27+,28-/m0/s1.

What are the key properties of 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate?

2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate has a molecular weight of 544.60 g/mol, XLogP of 1.07, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxypropan-2-yl 4-[[3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-oxopropyl]amino]-4-oxobutanoate is sourced from PubChem (CID 129184157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).