(2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde

C30H38F3NO12 — CID 162026592

IUPAC(2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde
SMILESC.Cc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCC(=O)O[C@@H](CC(=O)O)C(=O)O)[C@@H]3O2.O=CC(F)(F)F
InChIInChI=1S/C27H33NO11.C2HF3O.CH4/c1-14-4-5-16(13-29)23-22(14)26-10-11-28(3)15(2)27(26,36)9-8-17(24(26)39-23)37-20(32)6-7-21(33)38-18(25(34)35)12-19(30)31;3-2(4,5)1-6;/h4-5,8,15,18,24,29,36H,6-7,9-13H2,1-3H3,(H,30,31)(H,34,35);1H;1H4/t15-,18+,24+,26+,27-;;/m1../s1
InChIKeyYVLMDDPJCLLTSR-PYIHXDHQSA-N
MW661.62 g/mol
LogP2.41
Rot. Bonds9

About (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde

(2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 162026592) has the molecular formula C30H38F3NO12 and a molecular weight of 661.62 g/mol. Its IUPAC name is (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde
PubChem CID162026592
Molecular FormulaC30H38F3NO12
Molecular Weight661.62 g/mol
Exact Mass661.23
IUPAC Name(2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde
SMILESC.Cc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCC(=O)O[C@@H](CC(=O)O)C(=O)O)[C@@H]3O2.O=CC(F)(F)F
InChIInChI=1S/C27H33NO11.C2HF3O.CH4/c1-14-4-5-16(13-29)23-22(14)26-10-11-28(3)15(2)27(26,36)9-8-17(24(26)39-23)37-20(32)6-7-21(33)38-18(25(34)35)12-19(30)31;3-2(4,5)1-6;/h4-5,8,15,18,24,29,36H,6-7,9-13H2,1-3H3,(H,30,31)(H,34,35);1H;1H4/t15-,18+,24+,26+,27-;;/m1../s1
InChIKeyYVLMDDPJCLLTSR-PYIHXDHQSA-N
XLogP2.41
TPSA197.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.62
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde (CID 162026592) is (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde is C.Cc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)CCC(=O)O[C@@H](CC(=O)O)C(=O)O)[C@@H]3O2.O=CC(F)(F)F.
What is the InChIKey of (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is YVLMDDPJCLLTSR-PYIHXDHQSA-N. The full InChI is InChI=1S/C27H33NO11.C2HF3O.CH4/c1-14-4-5-16(13-29)23-22(14)26-10-11-28(3)15(2)27(26,36)9-8-17(24(26)39-23)37-20(32)6-7-21(33)38-18(25(34)35)12-19(30)31;3-2(4,5)1-6;/h4-5,8,15,18,24,29,36H,6-7,9-13H2,1-3H3,(H,30,31)(H,34,35);1H;1H4/t15-,18+,24+,26+,27-;;/m1../s1.
What are the key properties of (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde?
(2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 661.62 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[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]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 162026592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).