(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride

C24H34ClNO8 — CID 161166934

IUPAC(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride
SMILESC.Cc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](O)C(=O)O)[C@@H]3O2.Cl
InChIInChI=1S/C23H29NO8.CH4.ClH/c1-12-4-5-14(11-25)19-18(12)22-8-9-24(3)13(2)23(22,30)7-6-16(20(22)32-19)31-17(27)10-15(26)21(28)29;;/h4-6,13,15,20,25-26,30H,7-11H2,1-3H3,(H,28,29);1H4;1H/t13-,15+,20+,22+,23-;;/m1../s1
InChIKeyVAQJUMRKCATJQJ-FBGVRUDTSA-N
MW499.99 g/mol
LogP1.67
Rot. Bonds5

About (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride (PubChem CID 161166934) has the molecular formula C24H34ClNO8 and a molecular weight of 499.99 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride.

Molecular Properties

Compound Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride
PubChem CID161166934
Molecular FormulaC24H34ClNO8
Molecular Weight499.99 g/mol
Exact Mass499.20
IUPAC Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride
SMILESC.Cc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](O)C(=O)O)[C@@H]3O2.Cl
InChIInChI=1S/C23H29NO8.CH4.ClH/c1-12-4-5-14(11-25)19-18(12)22-8-9-24(3)13(2)23(22,30)7-6-16(20(22)32-19)31-17(27)10-15(26)21(28)29;;/h4-6,13,15,20,25-26,30H,7-11H2,1-3H3,(H,28,29);1H4;1H/t13-,15+,20+,22+,23-;;/m1../s1
InChIKeyVAQJUMRKCATJQJ-FBGVRUDTSA-N
XLogP1.67
TPSA136.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.99
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride?
The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride (CID 161166934) is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride.
What is the SMILES notation for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride?
The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride is C.Cc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](O)C(=O)O)[C@@H]3O2.Cl.
What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride?
The InChIKey is VAQJUMRKCATJQJ-FBGVRUDTSA-N. The full InChI is InChI=1S/C23H29NO8.CH4.ClH/c1-12-4-5-14(11-25)19-18(12)22-8-9-24(3)13(2)23(22,30)7-6-16(20(22)32-19)31-17(27)10-15(26)21(28)29;;/h4-6,13,15,20,25-26,30H,7-11H2,1-3H3,(H,28,29);1H4;1H/t13-,15+,20+,22+,23-;;/m1../s1.
What are the key properties of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride?
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride has a molecular weight of 499.99 g/mol, XLogP of 1.67, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride is sourced from PubChem (CID 161166934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).