(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

C43H46N2O5 — CID 23805407

IUPAC(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
SMILESCc1cc(/C=C(/CC[C@@H](O)C2=C(C(C)C)C[C@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]3[C@H]2CO)c2ccccc2)cc(C)c1O
InChIInChI=1S/C43H46N2O5/c1-26(2)35-24-36-40(43(50)45(42(36)49)34-18-16-33(17-19-34)44-32-13-9-6-10-14-32)37(25-46)39(35)38(47)20-15-31(30-11-7-5-8-12-30)23-29-21-27(3)41(48)28(4)22-29/h5-14,16-19,21-23,26,36-38,40,44,46-48H,15,20,24-25H2,1-4H3/b31-23-/t36-,37+,38-,40-/m1/s1
InChIKeyDBDVMNNBVRZKNY-GFUBGNJMSA-N
MW670.85 g/mol
LogP8.20
Rot. Bonds11

About (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

(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 (PubChem CID 23805407) has the molecular formula C43H46N2O5 and a molecular weight of 670.85 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23805407
Molecular FormulaC43H46N2O5
Molecular Weight670.85 g/mol
Exact Mass670.34
IUPAC Name(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
SMILESCc1cc(/C=C(/CC[C@@H](O)C2=C(C(C)C)C[C@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]3[C@H]2CO)c2ccccc2)cc(C)c1O
InChIInChI=1S/C43H46N2O5/c1-26(2)35-24-36-40(43(50)45(42(36)49)34-18-16-33(17-19-34)44-32-13-9-6-10-14-32)37(25-46)39(35)38(47)20-15-31(30-11-7-5-8-12-30)23-29-21-27(3)41(48)28(4)22-29/h5-14,16-19,21-23,26,36-38,40,44,46-48H,15,20,24-25H2,1-4H3/b31-23-/t36-,37+,38-,40-/m1/s1
InChIKeyDBDVMNNBVRZKNY-GFUBGNJMSA-N
XLogP8.20
TPSA110.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 58.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,7aR)-2-[3,5-bis(trifluoromethyl)phenyl]-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 23918378
(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)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135799117
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754841
(3aS,4R,7aR)-5-[(Z,1R)-5-(5-bromo-2-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-2-phenyl-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862631
(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-[3,5-bis(trifluoromethyl)phenyl]-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-phenylpent-4-enyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23890352
[3-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23890332
(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)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754816
(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
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4,6-bis(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23747254

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(/C=C(/CC[C@@H](O)C2=C(C(C)C)C[C@H]3C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]3[C@H]2CO)c2ccccc2)cc(C)c1O.
What is the InChIKey of (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?
The InChIKey is DBDVMNNBVRZKNY-GFUBGNJMSA-N. The full InChI is InChI=1S/C43H46N2O5/c1-26(2)35-24-36-40(43(50)45(42(36)49)34-18-16-33(17-19-34)44-32-13-9-6-10-14-32)37(25-46)39(35)38(47)20-15-31(30-11-7-5-8-12-30)23-29-21-27(3)41(48)28(4)22-29/h5-14,16-19,21-23,26,36-38,40,44,46-48H,15,20,24-25H2,1-4H3/b31-23-/t36-,37+,38-,40-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 670.85 g/mol, XLogP of 8.20, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23805407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).