(4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

C38H33BFNO6 — CID 135754760

IUPAC(4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESO=C1c2ccccc2C(=O)[C@@H]2CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]3[C@H]12
InChIInChI=1S/C38H33BFNO6/c40-31-19-23(13-15-33(31)42)18-24(32-12-6-7-17-41-32)14-16-34-35-25(22-46-26-8-2-1-3-9-26)20-29-36(30(35)21-39(45)47-34)38(44)28-11-5-4-10-27(28)37(29)43/h1-13,15,17-19,29-30,34,36,42,45H,14,16,20-22H2/b24-18-/t29-,30+,34-,36-/m1/s1
InChIKeyFARIMOAMYDYWMH-NWRAKXJOSA-N
MW629.49 g/mol
LogP6.83
Rot. Bonds8

About (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione

(4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 135754760) has the molecular formula C38H33BFNO6 and a molecular weight of 629.49 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.

Molecular Properties

Compound Name(4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
PubChem CID135754760
Molecular FormulaC38H33BFNO6
Molecular Weight629.49 g/mol
Exact Mass629.24
IUPAC Name(4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESO=C1c2ccccc2C(=O)[C@@H]2CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]3[C@H]12
InChIInChI=1S/C38H33BFNO6/c40-31-19-23(13-15-33(31)42)18-24(32-12-6-7-17-41-32)14-16-34-35-25(22-46-26-8-2-1-3-9-26)20-29-36(30(35)21-39(45)47-34)38(44)28-11-5-4-10-27(28)37(29)43/h1-13,15,17-19,29-30,34,36,42,45H,14,16,20-22H2/b24-18-/t29-,30+,34-,36-/m1/s1
InChIKeyFARIMOAMYDYWMH-NWRAKXJOSA-N
XLogP6.83
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.49
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The IUPAC name of (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 135754760) is (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.
What is the SMILES notation for (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The canonical SMILES for (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is O=C1c2ccccc2C(=O)[C@@H]2CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)c(F)c4)c4ccccn4)OB(O)C[C@@H]3[C@H]12.
What is the InChIKey of (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The InChIKey is FARIMOAMYDYWMH-NWRAKXJOSA-N. The full InChI is InChI=1S/C38H33BFNO6/c40-31-19-23(13-15-33(31)42)18-24(32-12-6-7-17-41-32)14-16-34-35-25(22-46-26-8-2-1-3-9-26)20-29-36(30(35)21-39(45)47-34)38(44)28-11-5-4-10-27(28)37(29)43/h1-13,15,17-19,29-30,34,36,42,45H,14,16,20-22H2/b24-18-/t29-,30+,34-,36-/m1/s1.
What are the key properties of (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
(4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione has a molecular weight of 629.49 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,12aS,12bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is sourced from PubChem (CID 135754760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).