(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-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

C38H36BNO5 — CID 135670949

IUPAC(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-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)c4ccccc34)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
InChIInChI=1S/C38H36BNO5/c1-22(2)29-20-30-36(38(43)28-12-6-5-11-27(28)37(30)42)31-21-39(44)45-34(35(29)31)17-15-24(32-13-7-8-18-40-32)19-23-14-16-33(41)26-10-4-3-9-25(23)26/h3-14,16,18-19,22,30-31,34,36,41,44H,15,17,20-21H2,1-2H3/b24-19-/t30-,31+,34-,36-/m1/s1
InChIKeyOWRIMDACOQDGGT-JIBRXPMZSA-N
MW597.52 g/mol
LogP7.42
Rot. Bonds6

About (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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 135670949) has the molecular formula C38H36BNO5 and a molecular weight of 597.52 g/mol. Its IUPAC name is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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 CID135670949
Molecular FormulaC38H36BNO5
Molecular Weight597.52 g/mol
Exact Mass597.27
IUPAC Name(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-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)c4ccccc34)c3ccccn3)OB(O)C[C@@H]2[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C1
InChIInChI=1S/C38H36BNO5/c1-22(2)29-20-30-36(38(43)28-12-6-5-11-27(28)37(30)42)31-21-39(44)45-34(35(29)31)17-15-24(32-13-7-8-18-40-32)19-23-14-16-33(41)26-10-4-3-9-25(23)26/h3-14,16,18-19,22,30-31,34,36,41,44H,15,17,20-21H2,1-2H3/b24-19-/t30-,31+,34-,36-/m1/s1
InChIKeyOWRIMDACOQDGGT-JIBRXPMZSA-N
XLogP7.42
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.52
LogP ≤ 57.42
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'}

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Related Compounds

(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135598406
(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
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-propyl-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135787207
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-methyl-8-phenyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135779560
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-phenylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 23804960
[3-[(4R,6aR,9aS,9bR)-4-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propan-2-yl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 135744873
(4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(phenoxymethyl)-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135707514
(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
[3-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-(methoxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]phenyl]boronic acid
CID 135799102
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-5-propyl-8-(thiophen-2-ylmethyl)-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135799099
4-[(Z)-4-[(4R,7aS)-6-hydroxy-1,1-dioxo-3-propyl-2,4,7,7a-tetrahydrothieno[2,3-d]oxaborinin-4-yl]-2-pyridin-2-ylbut-1-enyl]naphthalen-1-ol
CID 135757563
(4R,6aR,12aS,12bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-1,4,6,6a,12a,12b-hexahydronaphtho[3,2-f][2,3]benzoxaborinine-7,12-dione
CID 135787210

Frequently Asked Questions

What is the IUPAC name of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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 135670949) is (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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)c4ccccc34)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-hydroxynaphthalen-1-yl)-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 OWRIMDACOQDGGT-JIBRXPMZSA-N. The full InChI is InChI=1S/C38H36BNO5/c1-22(2)29-20-30-36(38(43)28-12-6-5-11-27(28)37(30)42)31-21-39(44)45-34(35(29)31)17-15-24(32-13-7-8-18-40-32)19-23-14-16-33(41)26-10-4-3-9-25(23)26/h3-14,16,18-19,22,30-31,34,36,41,44H,15,17,20-21H2,1-2H3/b24-19-/t30-,31+,34-,36-/m1/s1.
What are the key properties of (4R,6aR,12aS,12bR)-2-hydroxy-4-[(Z)-4-(4-hydroxynaphthalen-1-yl)-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-hydroxynaphthalen-1-yl)-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 597.52 g/mol, XLogP of 7.42, 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-hydroxynaphthalen-1-yl)-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 135670949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).