(3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid

C26H31NO8 — CID 122682060

IUPAC(3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)C[C@@H](CC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C26H31NO8/c1-13(2)17(29)10-15(12-20(30)31)24(32)34-18-6-7-26(33)19-11-14-4-5-16(28)22-21(14)25(26,23(18)35-22)8-9-27(19)3/h4-6,13,15,19,23,28,33H,7-12H2,1-3H3,(H,30,31)/t15-,19+,23-,25-,26+/m0/s1
InChIKeyGZKNGJXUUDASBR-LYTICIADSA-N
MW485.53 g/mol
LogP1.92
Rot. Bonds7

About (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid

(3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid (PubChem CID 122682060) has the molecular formula C26H31NO8 and a molecular weight of 485.53 g/mol. Its IUPAC name is (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid
PubChem CID122682060
Molecular FormulaC26H31NO8
Molecular Weight485.53 g/mol
Exact Mass485.20
IUPAC Name(3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid
SMILESCC(C)C(=O)C[C@@H](CC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
InChIInChI=1S/C26H31NO8/c1-13(2)17(29)10-15(12-20(30)31)24(32)34-18-6-7-26(33)19-11-14-4-5-16(28)22-21(14)25(26,23(18)35-22)8-9-27(19)3/h4-6,13,15,19,23,28,33H,7-12H2,1-3H3,(H,30,31)/t15-,19+,23-,25-,26+/m0/s1
InChIKeyGZKNGJXUUDASBR-LYTICIADSA-N
XLogP1.92
TPSA133.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde
CID 158470520
(3S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid;methane
CID 158426003
(3S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-3-amino-4-oxobutanoic acid;methane
CID 159932042
(3S)-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]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 122670509
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate
CID 160749315
(3S)-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]-3-methyl-4-oxobutanoic acid
CID 122681477
1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 129175376
(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-(2-methylpropanoylamino)-4-oxobutanoic acid
CID 122682218
[(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
[(2S)-1-[[(4R,4aS)-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)-2,4-dimethylpentanoate
CID 129175391
[(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] (2S)-2-hydroxy-2-phenylacetate;hydrochloride
CID 140789496
(3S)-4-[(2S)-1-[[(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]-1-oxopropan-2-yl]oxy-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-oxobutanoic acid
CID 129199090

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid?
The IUPAC name of (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid (CID 122682060) is (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid.
What is the SMILES notation for (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid?
The canonical SMILES for (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid is CC(C)C(=O)C[C@@H](CC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.
What is the InChIKey of (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid?
The InChIKey is GZKNGJXUUDASBR-LYTICIADSA-N. The full InChI is InChI=1S/C26H31NO8/c1-13(2)17(29)10-15(12-20(30)31)24(32)34-18-6-7-26(33)19-11-14-4-5-16(28)22-21(14)25(26,23(18)35-22)8-9-27(19)3/h4-6,13,15,19,23,28,33H,7-12H2,1-3H3,(H,30,31)/t15-,19+,23-,25-,26+/m0/s1.
What are the key properties of (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid?
(3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid has a molecular weight of 485.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid is sourced from PubChem (CID 122682060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).