(2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid

C24H27NO11 — CID 140789219

About (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid

(2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 140789219) has the molecular formula C24H27NO11 and a molecular weight of 505.48 g/mol. Its IUPAC name is (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
• PubChem CID: 140789219
• Molecular Formula: C24H27NO11
• Molecular Weight: 505.48 g/mol
• Exact Mass: 505.16
• IUPAC Name: (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
• SMILES: C[C@H](OC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)OC1=CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C24H27NO11/c1-10(34-22(32)17(28)16(27)20(29)30)21(31)35-13-5-6-24(33)14-9-11-3-4-12(26)18-15(11)23(24,19(13)36-18)7-8-25(14)2/h3-5,10,14,16-17,19,26-28,33H,6-9H2,1-2H3,(H,29,30)/t10-,14-,16+,17+,19-,23-,24+/m0/s1
• InChIKey: DWTPUPRJHQVINM-DORFURTRSA-N
• XLogP: -1.05
• TPSA: 183.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The IUPAC name of (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid (CID 140789219) is (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid.

What is the SMILES notation for (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The canonical SMILES for (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid is C[C@H](OC(=O)[C@H](O)[C@@H](O)C(=O)O)C(=O)OC1=CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

The InChIKey is DWTPUPRJHQVINM-DORFURTRSA-N. The full InChI is InChI=1S/C24H27NO11/c1-10(34-22(32)17(28)16(27)20(29)30)21(31)35-13-5-6-24(33)14-9-11-3-4-12(26)18-15(11)23(24,19(13)36-18)7-8-25(14)2/h3-5,10,14,16-17,19,26-28,33H,6-9H2,1-2H3,(H,29,30)/t10-,14-,16+,17+,19-,23-,24+/m0/s1.

What are the key properties of (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid?

(2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 505.48 g/mol, XLogP of -1.05, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-4-[(2S)-1-[[(4S,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]-1-oxopropan-2-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 140789219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).