(2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid

C25H29NO9 — CID 122671600

IUPAC(2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)O[C@@H](C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C25H29NO9/c1-13(23(29)30)33-18(27)6-7-19(28)34-16-8-9-25(31)17-12-14-4-5-15(32-3)21-20(14)24(25,22(16)35-21)10-11-26(17)2/h4-5,8,13,17,22,31H,6-7,9-12H2,1-3H3,(H,29,30)/t13-,17+,22-,24-,25+/m0/s1
InChIKeyFYDWHINJWDVUKN-SSTIAWMBSA-N
MW487.51 g/mol
LogP1.31
Rot. Bonds7

About (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid

(2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid (PubChem CID 122671600) has the molecular formula C25H29NO9 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid
PubChem CID122671600
Molecular FormulaC25H29NO9
Molecular Weight487.51 g/mol
Exact Mass487.18
IUPAC Name(2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)O[C@@H](C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C25H29NO9/c1-13(23(29)30)33-18(27)6-7-19(28)34-16-8-9-25(31)17-12-14-4-5-15(32-3)21-20(14)24(25,22(16)35-21)10-11-26(17)2/h4-5,8,13,17,22,31H,6-7,9-12H2,1-3H3,(H,29,30)/t13-,17+,22-,24-,25+/m0/s1
InChIKeyFYDWHINJWDVUKN-SSTIAWMBSA-N
XLogP1.31
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

bis[(2S)-1-[[(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]-1-oxopropan-2-yl] butanedioate
CID 122670647
(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-[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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129210930
(2S)-2-[(2S)-2-[(3S)-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]-3-hydroxy-4-oxobutanoyl]oxypropanoyl]oxypropanoic acid
CID 122683509
(2S)-2-[(3S)-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]-3-acetyloxy-4-oxobutanoyl]oxypropanoic acid
CID 129184204
2-[[4-[[(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]amino]-3-methylbutanoic acid
CID 70834541
(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
[(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] 2-aminopropanoate
CID 122670379
[(2S)-1-[[(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-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 140789040
[(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] 2-[2-[2-[[(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-oxoethoxy]ethoxy]acetate
CID 71188057
2-[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-(2-hydroxypropanoylamino)propanoyloxy]-4-oxobutanoyl]oxypropanoic acid
CID 129161699
4-[(1S)-2-[[(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-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 140789150

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid (CID 122671600) is (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)CCC(=O)O[C@@H](C)C(=O)O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid?
The InChIKey is FYDWHINJWDVUKN-SSTIAWMBSA-N. The full InChI is InChI=1S/C25H29NO9/c1-13(23(29)30)33-18(27)6-7-19(28)34-16-8-9-25(31)17-12-14-4-5-15(32-3)21-20(14)24(25,22(16)35-21)10-11-26(17)2/h4-5,8,13,17,22,31H,6-7,9-12H2,1-3H3,(H,29,30)/t13-,17+,22-,24-,25+/m0/s1.
What are the key properties of (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid?
(2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid has a molecular weight of 487.51 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[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]-4-oxobutanoyl]oxypropanoic acid is sourced from PubChem (CID 122671600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).