(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C39H40N2O6 — CID 23918347

IUPAC(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C39H40N2O6/c1-2-25-22-33-37(39(46)41(38(33)45)30-16-14-29(15-17-30)40-28-11-7-4-8-12-28)34(24-43)36(25)35(44)20-13-27(26-9-5-3-6-10-26)21-31-18-19-32(23-42)47-31/h3-12,14-19,21,33-35,37,40,42-44H,2,13,20,22-24H2,1H3/b27-21-/t33-,34+,35-,37-/m1/s1
InChIKeyPZYCBNLVHTWYGR-ZDGBGOLTSA-N
MW632.76 g/mol
LogP6.72
Rot. Bonds12

About (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918347) has the molecular formula C39H40N2O6 and a molecular weight of 632.76 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23918347
Molecular FormulaC39H40N2O6
Molecular Weight632.76 g/mol
Exact Mass632.29
IUPAC Name(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1
InChIInChI=1S/C39H40N2O6/c1-2-25-22-33-37(39(46)41(38(33)45)30-16-14-29(15-17-30)40-28-11-7-4-8-12-28)34(24-43)36(25)35(44)20-13-27(26-9-5-3-6-10-26)21-31-18-19-32(23-42)47-31/h3-12,14-19,21,33-35,37,40,42-44H,2,13,20,22-24H2,1H3/b27-21-/t33-,34+,35-,37-/m1/s1
InChIKeyPZYCBNLVHTWYGR-ZDGBGOLTSA-N
XLogP6.72
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23974427
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23946359
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918251
6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23890320
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834177
(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23918323
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805407
(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834148
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890407
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-4-(hydroxymethyl)-3-[(3E)-3-[[5-(hydroxymethyl)furan-2-yl]methylidene]hexyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918634
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747119
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23834157

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918347) is (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(c3ccc(Nc4ccccc4)cc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is PZYCBNLVHTWYGR-ZDGBGOLTSA-N. The full InChI is InChI=1S/C39H40N2O6/c1-2-25-22-33-37(39(46)41(38(33)45)30-16-14-29(15-17-30)40-28-11-7-4-8-12-28)34(24-43)36(25)35(44)20-13-27(26-9-5-3-6-10-26)21-31-18-19-32(23-42)47-31/h3-12,14-19,21,33-35,37,40,42-44H,2,13,20,22-24H2,1H3/b27-21-/t33-,34+,35-,37-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 632.76 g/mol, XLogP of 6.72, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-(4-anilinophenyl)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-phenylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).