(2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid

C25H27NO12 — CID 122681415

IUPAC(2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)C[C@H](O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C25H27NO12/c1-26-7-6-24-19-11-2-3-12(27)20(19)38-21(24)14(4-5-25(24,35)16(26)8-11)36-18(31)9-13(28)23(34)37-15(22(32)33)10-17(29)30/h2-4,13,15-16,21,27-28,35H,5-10H2,1H3,(H,29,30)(H,32,33)/t13-,15+,16+,21-,24-,25+/m0/s1
InChIKeySKLALPYMBADZQA-DIHSZSCKSA-N
MW533.49 g/mol
LogP-0.56
Rot. Bonds8

About (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid

(2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid (PubChem CID 122681415) has the molecular formula C25H27NO12 and a molecular weight of 533.49 g/mol. Its IUPAC name is (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid
PubChem CID122681415
Molecular FormulaC25H27NO12
Molecular Weight533.49 g/mol
Exact Mass533.15
IUPAC Name(2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)C[C@H](O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C25H27NO12/c1-26-7-6-24-19-11-2-3-12(27)20(19)38-21(24)14(4-5-25(24,35)16(26)8-11)36-18(31)9-13(28)23(34)37-15(22(32)33)10-17(29)30/h2-4,13,15-16,21,27-28,35H,5-10H2,1H3,(H,29,30)(H,32,33)/t13-,15+,16+,21-,24-,25+/m0/s1
InChIKeySKLALPYMBADZQA-DIHSZSCKSA-N
XLogP-0.56
TPSA200.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.49
LogP ≤ 5-0.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-hydroxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789366
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]-2-(2-hydroxypropanoyloxy)-4-oxobutanoyl]oxybutanedioic acid
CID 129161748
(2R)-2-[(2S)-4-[[(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]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
CID 154586254
(2S)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 140789331
(2R)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 129177019
(2S)-2-[(2S)-2-[(2S)-4-[[(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]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789265
(3S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid;methane
CID 158426003
(2R)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
CID 140789441
(2S)-2-[(2S)-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]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoic acid
CID 122681409
(2S)-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]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 122670643
(2S)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
CID 140789313
(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-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 122670509

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid?
The IUPAC name of (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid (CID 122681415) is (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid.
What is the SMILES notation for (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid?
The canonical SMILES for (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)C[C@H](O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid?
The InChIKey is SKLALPYMBADZQA-DIHSZSCKSA-N. The full InChI is InChI=1S/C25H27NO12/c1-26-7-6-24-19-11-2-3-12(27)20(19)38-21(24)14(4-5-25(24,35)16(26)8-11)36-18(31)9-13(28)23(34)37-15(22(32)33)10-17(29)30/h2-4,13,15-16,21,27-28,35H,5-10H2,1H3,(H,29,30)(H,32,33)/t13-,15+,16+,21-,24-,25+/m0/s1.
What are the key properties of (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid?
(2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid has a molecular weight of 533.49 g/mol, XLogP of -0.56, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid is sourced from PubChem (CID 122681415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).