(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid

C25H32N2O9 — CID 122683781

IUPAC(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C25H32N2O9/c1-12-5-6-16(29)20-19(12)24-9-10-27(4)14(3)25(24,34)8-7-17(21(24)36-20)35-18(30)11-15(23(32)33)26-22(31)13(2)28/h5-7,13-15,21,28-29,34H,8-11H2,1-4H3,(H,26,31)(H,32,33)/t13-,14+,15-,21-,24-,25+/m0/s1
InChIKeyPMKUFQDAIBRFMO-KFLMRAHCSA-N
MW504.54 g/mol
LogP0.33
Rot. Bonds6

About (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid

(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 122683781) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID122683781
Molecular FormulaC25H32N2O9
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESCc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C25H32N2O9/c1-12-5-6-16(29)20-19(12)24-9-10-27(4)14(3)25(24,34)8-7-17(21(24)36-20)35-18(30)11-15(23(32)33)26-22(31)13(2)28/h5-7,13-15,21,28-29,34H,8-11H2,1-4H3,(H,26,31)(H,32,33)/t13-,14+,15-,21-,24-,25+/m0/s1
InChIKeyPMKUFQDAIBRFMO-KFLMRAHCSA-N
XLogP0.33
TPSA165.86 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 122683781) is (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid is Cc1ccc(O)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](NC(=O)[C@H](C)O)C(=O)O)[C@@H]3O2.
What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is PMKUFQDAIBRFMO-KFLMRAHCSA-N. The full InChI is InChI=1S/C25H32N2O9/c1-12-5-6-16(29)20-19(12)24-9-10-27(4)14(3)25(24,34)8-7-17(21(24)36-20)35-18(30)11-15(23(32)33)26-22(31)13(2)28/h5-7,13-15,21,28-29,34H,8-11H2,1-4H3,(H,26,31)(H,32,33)/t13-,14+,15-,21-,24-,25+/m0/s1.
What are the key properties of (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid?
(2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 504.54 g/mol, XLogP of 0.33, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[[(2S)-2-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 122683781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).