(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

C26H29NO12 — CID 140789331

IUPAC(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
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
InChIInChI=1S/C26H29NO12/c1-27-8-7-25-20-12-3-4-14(36-2)21(20)39-22(25)15(5-6-26(25,35)17(27)9-12)37-19(31)10-13(28)24(34)38-16(23(32)33)11-18(29)30/h3-5,13,16-17,22,28,35H,6-11H2,1-2H3,(H,29,30)(H,32,33)/t13-,16-,17-,22-,25-,26+/m0/s1
InChIKeyIXDZJMPXRBHQAE-UIOJBXHYSA-N
MW547.51 g/mol
LogP-0.26
Rot. Bonds9

About (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

(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 (PubChem CID 140789331) has the molecular formula C26H29NO12 and a molecular weight of 547.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID140789331
Molecular FormulaC26H29NO12
Molecular Weight547.51 g/mol
Exact Mass547.17
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
InChIInChI=1S/C26H29NO12/c1-27-8-7-25-20-12-3-4-14(36-2)21(20)39-22(25)15(5-6-26(25,35)17(27)9-12)37-19(31)10-13(28)24(34)38-16(23(32)33)11-18(29)30/h3-5,13,16-17,22,28,35H,6-11H2,1-2H3,(H,29,30)(H,32,33)/t13-,16-,17-,22-,25-,26+/m0/s1
InChIKeyIXDZJMPXRBHQAE-UIOJBXHYSA-N
XLogP-0.26
TPSA189.36 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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-[[(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
(2R)-2-[(2R,3R)-4-[[(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]-2,3-dihydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 129211227
(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
(2R)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid
CID 140789063
(2R,3R)-4-[(1S)-3-[[(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]-1-carboxy-3-oxopropoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 140789311
(2S)-2-[(2S)-2-[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]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 140789372
(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-[[(4R,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-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 122671061
(2S)-2-[[(2S)-2-[(2S)-4-[[(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]-2-hydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129211168
(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
(2R)-2-[(2S)-2-hydroxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129183725

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is IXDZJMPXRBHQAE-UIOJBXHYSA-N. The full InChI is InChI=1S/C26H29NO12/c1-27-8-7-25-20-12-3-4-14(36-2)21(20)39-22(25)15(5-6-26(25,35)17(27)9-12)37-19(31)10-13(28)24(34)38-16(23(32)33)11-18(29)30/h3-5,13,16-17,22,28,35H,6-11H2,1-2H3,(H,29,30)(H,32,33)/t13-,16-,17-,22-,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.51 g/mol, XLogP of -0.26, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 140789331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).