(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid

C29H40N2O9 — CID 160815401

IUPAC(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCC(=O)O)C(=O)O.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C18H21NO4.C11H19NO5/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-7(2)6-8(11(16)17)12-9(13)4-3-5-10(14)15/h3-4,13,16,21H,5-9H2,1-2H3;7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t13-,16+,17+,18-;8-/m10/s1
InChIKeySEVJTPHZQDTKSH-QAZZFMFISA-N
MW560.64 g/mol
LogP1.90
Rot. Bonds9

About (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid (PubChem CID 160815401) has the molecular formula C29H40N2O9 and a molecular weight of 560.64 g/mol. Its IUPAC name is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid
PubChem CID160815401
Molecular FormulaC29H40N2O9
Molecular Weight560.64 g/mol
Exact Mass560.27
IUPAC Name(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)CCCC(=O)O)C(=O)O.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C18H21NO4.C11H19NO5/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-7(2)6-8(11(16)17)12-9(13)4-3-5-10(14)15/h3-4,13,16,21H,5-9H2,1-2H3;7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t13-,16+,17+,18-;8-/m10/s1
InChIKeySEVJTPHZQDTKSH-QAZZFMFISA-N
XLogP1.90
TPSA162.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic 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

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hexanoic acid
CID 174859174
(2S)-2-[[5-[[(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]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 46912217
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357
3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propanoic acid
CID 121338075
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
CID 24848090

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid?
The IUPAC name of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid (CID 160815401) is (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid.
What is the SMILES notation for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid?
The canonical SMILES for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)CCCC(=O)O)C(=O)O.COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid?
The InChIKey is SEVJTPHZQDTKSH-QAZZFMFISA-N. The full InChI is InChI=1S/C18H21NO4.C11H19NO5/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10;1-7(2)6-8(11(16)17)12-9(13)4-3-5-10(14)15/h3-4,13,16,21H,5-9H2,1-2H3;7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t13-,16+,17+,18-;8-/m10/s1.
What are the key properties of (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid?
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid has a molecular weight of 560.64 g/mol, XLogP of 1.90, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(2S)-2-(4-carboxybutanoylamino)-4-methylpentanoic acid is sourced from PubChem (CID 160815401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).