[(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone

C69H61NO16 — CID 141041592

IUPAC[(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone
SMILESO=C(c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@]1(O)[C@@](O)(Cc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C69H61NO16/c71-40-61-66(74)68(76,64(72)54-35-57(80-41-47-21-7-1-8-22-47)62(84-45-51-29-15-5-16-30-51)58(36-54)81-42-48-23-9-2-10-24-48)69(77,67(75,86-61)39-53-33-19-20-34-56(53)70(78)79)65(73)55-37-59(82-43-49-25-11-3-12-26-49)63(85-46-52-31-17-6-18-32-52)60(38-55)83-44-50-27-13-4-14-28-50/h1-38,61,66,71,74-77H,39-46H2/t61-,66-,67-,68+,69+/m1/s1
InChIKeyWQONYVRQLZGULO-KYGHLGABSA-N
MW1160.24 g/mol
LogP10.28
Rot. Bonds26

About [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone

[(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone (PubChem CID 141041592) has the molecular formula C69H61NO16 and a molecular weight of 1160.24 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone
PubChem CID141041592
Molecular FormulaC69H61NO16
Molecular Weight1160.24 g/mol
Exact Mass1159.40
IUPAC Name[(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone
SMILESO=C(c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@]1(O)[C@@](O)(Cc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C69H61NO16/c71-40-61-66(74)68(76,64(72)54-35-57(80-41-47-21-7-1-8-22-47)62(84-45-51-29-15-5-16-30-51)58(36-54)81-42-48-23-9-2-10-24-48)69(77,67(75,86-61)39-53-33-19-20-34-56(53)70(78)79)65(73)55-37-59(82-43-49-25-11-3-12-26-49)63(85-46-52-31-17-6-18-32-52)60(38-55)83-44-50-27-13-4-14-28-50/h1-38,61,66,71,74-77H,39-46H2/t61-,66-,67-,68+,69+/m1/s1
InChIKeyWQONYVRQLZGULO-KYGHLGABSA-N
XLogP10.28
TPSA243.04 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.24
LogP ≤ 510.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone with MolForge

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Related Compounds

[(4aR,6R,7R,8S,8aR)-7,8-dihydroxy-6-[(2-nitrophenyl)methoxy]-2-phenyl-7-[3,4,5-tris(phenylmethoxy)benzoyl]-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3]dioxin-8-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone
CID 87741666
(2S,4S,5R)-5-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]oxolane-2,4-diol
CID 57193130
2-hydroxy-2-[(2R,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-1-[3,4,5-tris(phenylmethoxy)phenyl]ethanone
CID 86619125
2-hydroxy-1-[(2S,3R,4S,5R,6S)-3,4,5,6-tetrahydroxy-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl]-2-[3,4,5-tris(phenylmethoxy)phenyl]ethanone
CID 90926704
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
bis(3-nitro-4-phenylmethoxyphenyl)methanone
CID 21234669
[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[1-hydroxy-2-oxo-2-[3,4,5-tris(phenylmethoxy)phenyl]ethyl]-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl] 3,4,5-triacetyloxybenzoate
CID 87742624
[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[1-hydroxy-2-oxo-2-[3,4,5-tris(phenylmethoxy)phenyl]ethyl]-3,4,5-tris[3,4,5-tris(phenylmethoxy)benzoyl]oxan-2-yl] 3,4,5-triacetyloxybenzoate
CID 87742622
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-4-nitrobenzoic acid
CID 19777441
1-[3-nitro-4,5-bis(phenylmethoxy)phenyl]-2-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]ethanone
CID 67036859
3-nitro-2-phenylmethoxybenzamide
CID 18551383

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone?
The IUPAC name of [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone (CID 141041592) is [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone?
The canonical SMILES for [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone is O=C(c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@]1(O)[C@@](O)(Cc2ccccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@@]1(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone?
The InChIKey is WQONYVRQLZGULO-KYGHLGABSA-N. The full InChI is InChI=1S/C69H61NO16/c71-40-61-66(74)68(76,64(72)54-35-57(80-41-47-21-7-1-8-22-47)62(84-45-51-29-15-5-16-30-51)58(36-54)81-42-48-23-9-2-10-24-48)69(77,67(75,86-61)39-53-33-19-20-34-56(53)70(78)79)65(73)55-37-59(82-43-49-25-11-3-12-26-49)63(85-46-52-31-17-6-18-32-52)60(38-55)83-44-50-27-13-4-14-28-50/h1-38,61,66,71,74-77H,39-46H2/t61-,66-,67-,68+,69+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone?
[(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone has a molecular weight of 1160.24 g/mol, XLogP of 10.28, 26 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)-2-[(2-nitrophenyl)methyl]-3-[3,4,5-tris(phenylmethoxy)benzoyl]oxan-4-yl]-[3,4,5-tris(phenylmethoxy)phenyl]methanone is sourced from PubChem (CID 141041592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).