CID 59466586

C36H45BFNO9 — CID 59466586

IUPAC—
SMILES[B]C(=O)N(CC)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C36H45BFNO9/c1-9-39(34(37)42)25-18-24(30-29(19-25)46-36(6,7)48-33(30)41)11-10-12-28-32(47-35(4,5)45-28)31(27(38)17-21(2)22(3)40)44-20-23-13-15-26(43-8)16-14-23/h10-11,13-19,21-22,28,31-32,40H,9,12,20H2,1-8H3/b11-10+,27-17+/t21-,22+,28+,31-,32+/m1/s1
InChIKeyWTNWEJHYGQKBEX-QMONXTJASA-N
MW665.56 g/mol
LogP6.47
Rot. Bonds13

About CID 59466586

CID 59466586 (PubChem CID 59466586) has the molecular formula C36H45BFNO9 and a molecular weight of 665.56 g/mol.

Molecular Properties

Compound NameCID 59466586
PubChem CID59466586
Molecular FormulaC36H45BFNO9
Molecular Weight665.56 g/mol
Exact Mass665.32
IUPAC Name—
SMILES[B]C(=O)N(CC)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O
InChIInChI=1S/C36H45BFNO9/c1-9-39(34(37)42)25-18-24(30-29(19-25)46-36(6,7)48-33(30)41)11-10-12-28-32(47-35(4,5)45-28)31(27(38)17-21(2)22(3)40)44-20-23-13-15-26(43-8)16-14-23/h10-11,13-19,21-22,28,31-32,40H,9,12,20H2,1-8H3/b11-10+,27-17+/t21-,22+,28+,31-,32+/m1/s1
InChIKeyWTNWEJHYGQKBEX-QMONXTJASA-N
XLogP6.47
TPSA112.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.56
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 59466919
CID 59466919
CID 58304736
CID 58304736
tert-butyl N-[5-[(E)-3-[(4S,5R)-5-[(Z,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,2-dimethyl-4-oxo-1,3-benzodioxin-7-yl]-N-ethylcarbamate
CID 58304939
2-[(4S,5S)-5-[(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 89024991
tert-butyl-[(E,2S,3R)-6-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-5-fluoro-6-[(4-methoxyphenyl)methoxy]-3-methylhex-4-en-2-yl]oxy-dimethylsilane
CID 88956909
5-[(E)-3-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-7-methoxy-2,2-dimethyl-1,3-benzodioxin-4-one
CID 122220301
2-[3-[(4S,5R)-5-[(4R,5S)-1,5-dihydroxy-4-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoic acid
CID 91460408
2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
CID 11753078
2-hydroxy-6-[(E)-3-[(4S,5S)-5-[(Z,1R,5R)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxybenzoic acid
CID 101179204
2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol;2-[(4S,5S)-5-[(E,1S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 162117293
(2S)-2-[(4R,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]-2-[(4-methoxyphenyl)methoxy]ethanol
CID 11003716
carbon dioxide;2-[(E)-3-[(4S,5S)-5-[(Z,5S)-5-hydroxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,6-dimethylbenzoic acid
CID 123720102

Frequently Asked Questions

What is the IUPAC name of CID 59466586?
The IUPAC name of CID 59466586 (CID 59466586) is not available.
What is the SMILES notation for CID 59466586?
The canonical SMILES for CID 59466586 is [B]C(=O)N(CC)c1cc(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2[C@H](OCc2ccc(OC)cc2)/C(F)=C\[C@@H](C)[C@H](C)O)c2c(c1)OC(C)(C)OC2=O.
What is the InChIKey of CID 59466586?
The InChIKey is WTNWEJHYGQKBEX-QMONXTJASA-N. The full InChI is InChI=1S/C36H45BFNO9/c1-9-39(34(37)42)25-18-24(30-29(19-25)46-36(6,7)48-33(30)41)11-10-12-28-32(47-35(4,5)45-28)31(27(38)17-21(2)22(3)40)44-20-23-13-15-26(43-8)16-14-23/h10-11,13-19,21-22,28,31-32,40H,9,12,20H2,1-8H3/b11-10+,27-17+/t21-,22+,28+,31-,32+/m1/s1.
What are the key properties of CID 59466586?
CID 59466586 has a molecular weight of 665.56 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59466586 is sourced from PubChem (CID 59466586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).