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

C34H34BNO5 — CID 135569248

IUPAC(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
InChIInChI=1S/C34H34BNO5/c1-20(2)26-18-27-32(34(39)25-8-4-3-7-24(25)33(27)38)28-19-35(40)41-30(31(26)28)15-12-22(29-9-5-6-16-36-29)17-21-10-13-23(37)14-11-21/h3-11,13-14,16-17,20,27-28,30,32,37,40H,12,15,18-19H2,1-2H3/b22-17-/t27-,28+,30-,32-/m1/s1
InChIKeyKFAITYAZLUNDLI-KTUVFDBISA-N
MW547.46 g/mol
LogP6.27
Rot. Bonds6

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

(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (PubChem CID 135569248) has the molecular formula C34H34BNO5 and a molecular weight of 547.46 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione.

Molecular Properties

Compound Name(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
PubChem CID135569248
Molecular FormulaC34H34BNO5
Molecular Weight547.46 g/mol
Exact Mass547.25
IUPAC Name(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
InChIInChI=1S/C34H34BNO5/c1-20(2)26-18-27-32(34(39)25-8-4-3-7-24(25)33(27)38)28-19-35(40)41-30(31(26)28)15-12-22(29-9-5-6-16-36-29)17-21-10-13-23(37)14-11-21/h3-11,13-14,16-17,20,27-28,30,32,37,40H,12,15,18-19H2,1-2H3/b22-17-/t27-,28+,30-,32-/m1/s1
InChIKeyKFAITYAZLUNDLI-KTUVFDBISA-N
XLogP6.27
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-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)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The IUPAC name of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione (CID 135569248) is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-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)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The canonical SMILES for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is CC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1.
What is the InChIKey of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
The InChIKey is KFAITYAZLUNDLI-KTUVFDBISA-N. The full InChI is InChI=1S/C34H34BNO5/c1-20(2)26-18-27-32(34(39)25-8-4-3-7-24(25)33(27)38)28-19-35(40)41-30(31(26)28)15-12-22(29-9-5-6-16-36-29)17-21-10-13-23(37)14-11-21/h3-11,13-14,16-17,20,27-28,30,32,37,40H,12,15,18-19H2,1-2H3/b22-17-/t27-,28+,30-,32-/m1/s1.
What are the key properties of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione?
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione has a molecular weight of 547.46 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propan-2-yl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione is sourced from PubChem (CID 135569248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).