(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal

C118H100O22 — CID 87741690

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal
SMILESO=C[C@@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H](O)C(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C118H100O22/c119-81-116(126,112(122)95-63-100(131-71-84-41-17-3-18-42-84)109(138-78-91-55-31-10-32-56-91)101(64-95)132-72-85-43-19-4-20-44-85)118(128,114(124)97-67-104(135-75-88-49-25-7-26-50-88)111(140-80-93-59-35-12-36-60-93)105(68-97)136-76-89-51-27-8-28-52-89)117(127,113(123)96-65-102(133-73-86-45-21-5-22-46-86)110(139-79-92-57-33-11-34-58-92)103(66-96)134-74-87-47-23-6-24-48-87)115(125)107(121)106(120)94-61-98(129-69-82-37-13-1-14-38-82)108(137-77-90-53-29-9-30-54-90)99(62-94)130-70-83-39-15-2-16-40-83/h1-68,81,107,115,121,125-128H,69-80H2/t107?,115-,116-,117-,118-/m1/s1
InChIKeyLWYMJXCNACZYLL-FUMHEYQKSA-N
MW1870.08 g/mol
LogP20.58
Rot. Bonds49

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal (PubChem CID 87741690) has the molecular formula C118H100O22 and a molecular weight of 1870.08 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal
PubChem CID87741690
Molecular FormulaC118H100O22
Molecular Weight1870.08 g/mol
Exact Mass1868.67
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal
SMILESO=C[C@@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H](O)C(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C118H100O22/c119-81-116(126,112(122)95-63-100(131-71-84-41-17-3-18-42-84)109(138-78-91-55-31-10-32-56-91)101(64-95)132-72-85-43-19-4-20-44-85)118(128,114(124)97-67-104(135-75-88-49-25-7-26-50-88)111(140-80-93-59-35-12-36-60-93)105(68-97)136-76-89-51-27-8-28-52-89)117(127,113(123)96-65-102(133-73-86-45-21-5-22-46-86)110(139-79-92-57-33-11-34-58-92)103(66-96)134-74-87-47-23-6-24-48-87)115(125)107(121)106(120)94-61-98(129-69-82-37-13-1-14-38-82)108(137-77-90-53-29-9-30-54-90)99(62-94)130-70-83-39-15-2-16-40-83/h1-68,81,107,115,121,125-128H,69-80H2/t107?,115-,116-,117-,118-/m1/s1
InChIKeyLWYMJXCNACZYLL-FUMHEYQKSA-N
XLogP20.58
TPSA297.26 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds49
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.08
LogP ≤ 520.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-1-(3,4,5-trihydroxyphenyl)propan-1-one;2,2-dimethyl-1-[3,4,5-tris(phenylmethoxy)phenyl]propan-1-one
CID 158298213
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
dibenzyl 2-formamido-2-[[3,4,5-tris(phenylmethoxy)phenyl]methyl]propanedioate
CID 123674590
N-(benzylideneamino)-3,4,5-tris(phenylmethoxy)benzamide
CID 4523906
(2R)-2-(2-phenylmethoxyphenyl)propanoic acid
CID 129363475
3-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybenzamide
CID 126484008
N'-benzoyl-2-phenylmethoxybenzohydrazide
CID 4938014
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
(E)-3-[3,4,5-tris(phenylmethoxy)phenyl]prop-2-en-1-ol
CID 11775336
4-ethoxy-3-iodo-5-phenylmethoxybenzamide
CID 1008050
3,5-bis(1,2-diaminoethyl)-4-phenylmethoxybenzoic acid
CID 170894828

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal (CID 87741690) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal is O=C[C@@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@@](O)(C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1)[C@H](O)C(O)C(=O)c1cc(OCc2ccccc2)c(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal?
The InChIKey is LWYMJXCNACZYLL-FUMHEYQKSA-N. The full InChI is InChI=1S/C118H100O22/c119-81-116(126,112(122)95-63-100(131-71-84-41-17-3-18-42-84)109(138-78-91-55-31-10-32-56-91)101(64-95)132-72-85-43-19-4-20-44-85)118(128,114(124)97-67-104(135-75-88-49-25-7-26-50-88)111(140-80-93-59-35-12-36-60-93)105(68-97)136-76-89-51-27-8-28-52-89)117(127,113(123)96-65-102(133-73-86-45-21-5-22-46-86)110(139-79-92-57-33-11-34-58-92)103(66-96)134-74-87-47-23-6-24-48-87)115(125)107(121)106(120)94-61-98(129-69-82-37-13-1-14-38-82)108(137-77-90-53-29-9-30-54-90)99(62-94)130-70-83-39-15-2-16-40-83/h1-68,81,107,115,121,125-128H,69-80H2/t107?,115-,116-,117-,118-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal has a molecular weight of 1870.08 g/mol, XLogP of 20.58, 49 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-7-oxo-2,3,4-tris[3,4,5-tris(phenylmethoxy)benzoyl]-7-[3,4,5-tris(phenylmethoxy)phenyl]heptanal is sourced from PubChem (CID 87741690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).