(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

C26H29NO13 — CID 129211227

IUPAC(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
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](O)[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/C26H29NO13/c1-27-8-7-25-17-11-3-4-12(37-2)20(17)40-21(25)13(5-6-26(25,36)15(27)9-11)38-23(34)18(30)19(31)24(35)39-14(22(32)33)10-16(28)29/h3-5,14-15,18-19,21,30-31,36H,6-10H2,1-2H3,(H,28,29)(H,32,33)/t14-,15+,18-,19-,21-,25-,26+/m1/s1
InChIKeyWCURIRBHUOSNJW-HKQZCNOMSA-N
MW563.51 g/mol
LogP-1.29
Rot. Bonds9

About (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

(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 (PubChem CID 129211227) has the molecular formula C26H29NO13 and a molecular weight of 563.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129211227
Molecular FormulaC26H29NO13
Molecular Weight563.51 g/mol
Exact Mass563.16
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](O)[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/C26H29NO13/c1-27-8-7-25-17-11-3-4-12(37-2)20(17)40-21(25)13(5-6-26(25,36)15(27)9-11)38-23(34)18(30)19(31)24(35)39-14(22(32)33)10-16(28)29/h3-5,14-15,18-19,21,30-31,36H,6-10H2,1-2H3,(H,28,29)(H,32,33)/t14-,15+,18-,19-,21-,25-,26+/m1/s1
InChIKeyWCURIRBHUOSNJW-HKQZCNOMSA-N
XLogP-1.29
TPSA209.59 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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,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-[(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)-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
(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 129176988
(2S)-2-[(2S)-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]oxypropanoyl]oxypropanoic acid
CID 129211267
(2S)-2-[[(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 140789052
2-[2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxypropanoylamino]butanedioic acid
CID 129161658
(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)-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)-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)-2-[(2R,3R)-2,3-dihydroxy-4-[[(1S,2S,6R,14R)-2-hydroxy-9-(hydroxymethyl)-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 122681295

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@H](O)[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 (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?
The InChIKey is WCURIRBHUOSNJW-HKQZCNOMSA-N. The full InChI is InChI=1S/C26H29NO13/c1-27-8-7-25-17-11-3-4-12(37-2)20(17)40-21(25)13(5-6-26(25,36)15(27)9-11)38-23(34)18(30)19(31)24(35)39-14(22(32)33)10-16(28)29/h3-5,14-15,18-19,21,30-31,36H,6-10H2,1-2H3,(H,28,29)(H,32,33)/t14-,15+,18-,19-,21-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 563.51 g/mol, XLogP of -1.29, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129211227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).