(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

C26H29NO12 — CID 129177019

IUPAC(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
SMILESCN1CC[C@]23c4c5ccc(CO)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/C26H29NO12/c1-27-7-6-25-20-12-2-3-13(11-28)21(20)39-22(25)15(4-5-26(25,36)17(27)8-12)37-19(32)9-14(29)24(35)38-16(23(33)34)10-18(30)31/h2-4,14,16-17,22,28-29,36H,5-11H2,1H3,(H,30,31)(H,33,34)/t14-,16+,17+,22-,25-,26+/m0/s1
InChIKeyFSQRLRQCSDIMHG-OYFIGPIASA-N
MW547.51 g/mol
LogP-0.78
Rot. Bonds9

About (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

(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 (PubChem CID 129177019) has the molecular formula C26H29NO12 and a molecular weight of 547.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129177019
Molecular FormulaC26H29NO12
Molecular Weight547.51 g/mol
Exact Mass547.17
IUPAC Name(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
SMILESCN1CC[C@]23c4c5ccc(CO)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/C26H29NO12/c1-27-7-6-25-20-12-2-3-13(11-28)21(20)39-22(25)15(4-5-26(25,36)17(27)8-12)37-19(32)9-14(29)24(35)38-16(23(33)34)10-18(30)31/h2-4,14,16-17,22,28-29,36H,5-11H2,1H3,(H,30,31)(H,33,34)/t14-,16+,17+,22-,25-,26+/m0/s1
InChIKeyFSQRLRQCSDIMHG-OYFIGPIASA-N
XLogP-0.78
TPSA200.36 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.51
LogP ≤ 5-0.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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)-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-(2-methylpropanoyloxy)-4-oxobutanoic acid
CID 122682321
(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,3R)-4-[(1S)-3-[[(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]-1-carboxy-3-oxopropoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 129176990
(2S)-2-[4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129175682
(2R)-2-[(2S)-2-[(3S)-3-hydroxy-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]oxypropanoyl]oxybutanedioic acid
CID 122681338
(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
(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-acetyloxy-4-oxobutanoic acid
CID 122681698
(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
(2S)-2-[(2S)-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-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 122681352
(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
(2S)-2-[(2S)-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]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 129177036

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CC[C@]23c4c5ccc(CO)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-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?
The InChIKey is FSQRLRQCSDIMHG-OYFIGPIASA-N. The full InChI is InChI=1S/C26H29NO12/c1-27-7-6-25-20-12-2-3-13(11-28)21(20)39-22(25)15(4-5-26(25,36)17(27)8-12)37-19(32)9-14(29)24(35)38-16(23(33)34)10-18(30)31/h2-4,14,16-17,22,28-29,36H,5-11H2,1H3,(H,30,31)(H,33,34)/t14-,16+,17+,22-,25-,26+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 547.51 g/mol, XLogP of -0.78, 9 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-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 is sourced from PubChem (CID 129177019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).