[(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

C131H110O29 — CID 87742622

About [(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

[(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 (PubChem CID 87742622) has the molecular formula C131H110O29 and a molecular weight of 2148.29 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 87742622
• Molecular Formula: C131H110O29
• Molecular Weight: 2148.29 g/mol
• Exact Mass: 2146.71
• IUPAC Name: [(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
• SMILES: CC(=O)Oc1cc(C(=O)O[C@@H]2O[C@H](C(O)C(=O)c3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)[C@](O)(C(=O)c3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)[C@@](O)(C(=O)c3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)[C@]2(O)C(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc(OC(C)=O)c1OC(C)=O
• InChI: InChI=1S/C131H110O29/c1-86(132)156-114-72-105(73-115(157-87(2)133)122(114)158-88(3)134)127(140)160-128-130(142,124(138)103-68-110(148-78-93-48-24-8-25-49-93)120(154-84-99-60-36-14-37-61-99)111(69-103)149-79-94-50-26-9-27-51-94)131(143,125(139)104-70-112(150-80-95-52-28-10-29-53-95)121(155-85-100-62-38-15-39-63-100)113(71-104)151-81-96-54-30-11-31-55-96)129(141,123(137)102-66-108(146-76-91-44-20-6-21-45-91)119(153-83-98-58-34-13-35-59-98)109(67-102)147-77-92-46-22-7-23-47-92)126(159-128)117(136)116(135)101-64-106(144-74-89-40-16-4-17-41-89)118(152-82-97-56-32-12-33-57-97)107(65-101)145-75-90-42-18-5-19-43-90/h4-73,117,126,128,136,141-143H,74-85H2,1-3H3/t117?,126-,128+,129-,130+,131+/m1/s1
• InChIKey: RRSOKSRVMAWZQR-OCQXUKGWSA-N
• XLogP: 22.38
• TPSA: 374.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 50
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2148.29
LogP ≤ 5	22.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)Oc1cc(C(=O)O[C@@H]2O[C@H](C(O)C(=O)c3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)[C@](O)(C(=O)c3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)[C@@](O)(C(=O)c3cc(OCc4ccccc4)c(OCc4ccccc4)c(OCc4ccccc4)c3)[C@]2(O)C(=O)c2cc(OCc3ccccc3)c(OCc3ccccc3)c(OCc3ccccc3)c2)cc(OC(C)=O)c1OC(C)=O.

What is the InChIKey of [(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?

The InChIKey is RRSOKSRVMAWZQR-OCQXUKGWSA-N. The full InChI is InChI=1S/C131H110O29/c1-86(132)156-114-72-105(73-115(157-87(2)133)122(114)158-88(3)134)127(140)160-128-130(142,124(138)103-68-110(148-78-93-48-24-8-25-49-93)120(154-84-99-60-36-14-37-61-99)111(69-103)149-79-94-50-26-9-27-51-94)131(143,125(139)104-70-112(150-80-95-52-28-10-29-53-95)121(155-85-100-62-38-15-39-63-100)113(71-104)151-81-96-54-30-11-31-55-96)129(141,123(137)102-66-108(146-76-91-44-20-6-21-45-91)119(153-83-98-58-34-13-35-59-98)109(67-102)147-77-92-46-22-7-23-47-92)126(159-128)117(136)116(135)101-64-106(144-74-89-40-16-4-17-41-89)118(152-82-97-56-32-12-33-57-97)107(65-101)145-75-90-42-18-5-19-43-90/h4-73,117,126,128,136,141-143H,74-85H2,1-3H3/t117?,126-,128+,129-,130+,131+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 2148.29 g/mol, XLogP of 22.38, 50 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 87742622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).