(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

C41H41BIN3O6 — CID 135832176

About (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (PubChem CID 135832176) has the molecular formula C41H41BIN3O6 and a molecular weight of 809.51 g/mol. Its IUPAC name is (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

Molecular Properties

• Compound Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• PubChem CID: 135832176
• Molecular Formula: C41H41BIN3O6
• Molecular Weight: 809.51 g/mol
• Exact Mass: 809.21
• IUPAC Name: (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
• SMILES: COc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(C(C)C)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)c2ccccn2)cc(I)c1O
• InChI: InChI=1S/C41H41BIN3O6/c1-24(2)30-22-31-38(41(49)46(40(31)48)29-15-13-28(14-16-29)45-27-9-5-4-6-10-27)32-23-42(50)52-35(37(30)32)17-12-26(34-11-7-8-18-44-34)19-25-20-33(43)39(47)36(21-25)51-3/h4-11,13-16,18-21,24,31-32,35,38,45,47,50H,12,17,22-23H2,1-3H3/b26-19-/t31-,32+,35-,38-/m1/s1
• InChIKey: XQSYCMNRPOJRLI-YWYYCESPSA-N
• XLogP: 8.12
• TPSA: 121.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.51
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The IUPAC name of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione (CID 135832176) is (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione.

What is the SMILES notation for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The canonical SMILES for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is COc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(C(C)C)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)c2ccccn2)cc(I)c1O.

What is the InChIKey of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

The InChIKey is XQSYCMNRPOJRLI-YWYYCESPSA-N. The full InChI is InChI=1S/C41H41BIN3O6/c1-24(2)30-22-31-38(41(49)46(40(31)48)29-15-13-28(14-16-29)45-27-9-5-4-6-10-27)32-23-42(50)52-35(37(30)32)17-12-26(34-11-7-8-18-44-34)19-25-20-33(43)39(47)36(21-25)51-3/h4-11,13-16,18-21,24,31-32,35,38,45,47,50H,12,17,22-23H2,1-3H3/b26-19-/t31-,32+,35-,38-/m1/s1.

What are the key properties of (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione?

(4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione has a molecular weight of 809.51 g/mol, XLogP of 8.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6aR,9aS,9bR)-8-(4-anilinophenyl)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione is sourced from PubChem (CID 135832176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).