4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid

C34H37NO13 — CID 129161734

IUPAC4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid
SMILESCC(=O)OC(C)C(=O)O.CC(=O)OC(CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)Oc1ccccc1
InChIInChI=1S/C29H29NO9.C5H8O4/c1-16(31)36-21(27(34)37-18-6-4-3-5-7-18)15-23(33)38-20-10-11-29(35)22-14-17-8-9-19(32)25-24(17)28(29,26(20)39-25)12-13-30(22)2;1-3(5(7)8)9-4(2)6/h3-10,21-22,26,32,35H,11-15H2,1-2H3;3H,1-2H3,(H,7,8)/t21?,22-,26+,28+,29-;/m1./s1
InChIKeyYPAHYSDALKVUDT-OWBVYQKNSA-N
MW667.66 g/mol
LogP2.16
Rot. Bonds8

About 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid

4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid (PubChem CID 129161734) has the molecular formula C34H37NO13 and a molecular weight of 667.66 g/mol. Its IUPAC name is 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid.

Molecular Properties

Compound Name4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid
PubChem CID129161734
Molecular FormulaC34H37NO13
Molecular Weight667.66 g/mol
Exact Mass667.23
IUPAC Name4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid
SMILESCC(=O)OC(C)C(=O)O.CC(=O)OC(CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)Oc1ccccc1
InChIInChI=1S/C29H29NO9.C5H8O4/c1-16(31)36-21(27(34)37-18-6-4-3-5-7-18)15-23(33)38-20-10-11-29(35)22-14-17-8-9-19(32)25-24(17)28(29,26(20)39-25)12-13-30(22)2;1-3(5(7)8)9-4(2)6/h3-10,21-22,26,32,35H,11-15H2,1-2H3;3H,1-2H3,(H,7,8)/t21?,22-,26+,28+,29-;/m1./s1
InChIKeyYPAHYSDALKVUDT-OWBVYQKNSA-N
XLogP2.16
TPSA195.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid with MolForge

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Related Compounds

1-O-[(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] 4-O-phenyl butanedioate;2-acetyloxypropanoic acid
CID 129161685
(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-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-2-acetyloxy-4-oxobutanoic acid
CID 140789143
(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
(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,3S)-4-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-diacetyloxy-4-oxobutanoyl]oxypropanoic acid
CID 129200143
2-[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-acetyloxy-4-oxobutanoyl]oxypropanoylamino]-4-methylpentanoic acid
CID 129161761
[(2S)-1-[[(4R,4aS,7aR)-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] (2S)-2-acetyloxypropanoate
CID 129184819
[(1S)-2-[[(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-oxo-1-phenylethyl] 2-acetyloxypropanoate
CID 140789290
(2R,3R)-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-3-methyl-4-oxobutanoic acid
CID 122682121
(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
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

Frequently Asked Questions

What is the IUPAC name of 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid?
The IUPAC name of 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid (CID 129161734) is 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid.
What is the SMILES notation for 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid?
The canonical SMILES for 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid is CC(=O)OC(C)C(=O)O.CC(=O)OC(CC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5)C(=O)Oc1ccccc1.
What is the InChIKey of 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid?
The InChIKey is YPAHYSDALKVUDT-OWBVYQKNSA-N. The full InChI is InChI=1S/C29H29NO9.C5H8O4/c1-16(31)36-21(27(34)37-18-6-4-3-5-7-18)15-23(33)38-20-10-11-29(35)22-14-17-8-9-19(32)25-24(17)28(29,26(20)39-25)12-13-30(22)2;1-3(5(7)8)9-4(2)6/h3-10,21-22,26,32,35H,11-15H2,1-2H3;3H,1-2H3,(H,7,8)/t21?,22-,26+,28+,29-;/m1./s1.
What are the key properties of 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid?
4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid has a molecular weight of 667.66 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(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] 1-O-phenyl 2-acetyloxybutanedioate;2-acetyloxypropanoic acid is sourced from PubChem (CID 129161734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).