[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate

C91H104O21 — CID 25260839

IUPAC[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)CCC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C91H104O21/c1-7-50-97-88-86(107-65(6)93)83(78(63(4)104-88)99-54-69-38-22-11-23-39-69)111-89-80(74(59-95-51-66-32-16-8-17-33-66)77(62(3)105-89)98-53-68-36-20-10-21-37-68)110-91-87(109-76(94)49-48-61(2)92)84(79(64(5)106-91)100-55-70-40-24-12-25-41-70)112-90-85(103-58-73-46-30-15-31-47-73)82(102-57-72-44-28-14-29-45-72)81(101-56-71-42-26-13-27-43-71)75(108-90)60-96-52-67-34-18-9-19-35-67/h7-47,62-64,74-75,77-91H,1,48-60H2,2-6H3/t62-,63-,64-,74+,75-,77-,78-,79-,80+,81-,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-/m0/s1
InChIKeyUCGTWQAOHJEIBL-CQVJZYEOSA-N
MW1533.81 g/mol
LogP14.08
Rot. Bonds40

About [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate

[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate (PubChem CID 25260839) has the molecular formula C91H104O21 and a molecular weight of 1533.81 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate
PubChem CID25260839
Molecular FormulaC91H104O21
Molecular Weight1533.81 g/mol
Exact Mass1532.71
IUPAC Name[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)CCC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C91H104O21/c1-7-50-97-88-86(107-65(6)93)83(78(63(4)104-88)99-54-69-38-22-11-23-39-69)111-89-80(74(59-95-51-66-32-16-8-17-33-66)77(62(3)105-89)98-53-68-36-20-10-21-37-68)110-91-87(109-76(94)49-48-61(2)92)84(79(64(5)106-91)100-55-70-40-24-12-25-41-70)112-90-85(103-58-73-46-30-15-31-47-73)82(102-57-72-44-28-14-29-45-72)81(101-56-71-42-26-13-27-43-71)75(108-90)60-96-52-67-34-18-9-19-35-67/h7-47,62-64,74-75,77-91H,1,48-60H2,2-6H3/t62-,63-,64-,74+,75-,77-,78-,79-,80+,81-,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-/m0/s1
InChIKeyUCGTWQAOHJEIBL-CQVJZYEOSA-N
XLogP14.08
TPSA217.35 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.81
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate 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

[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-3-acetyloxy-2-[(2R,3S,4R,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-6-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] 4-oxopentanoate
CID 42597602
[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl] 4-oxopentanoate
CID 25157484
(2S,3S,4R,5R,6R)-4-[(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]oxy-2-methyl-3,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane
CID 11479816
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102092374
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl acetate
CID 25258997
[(3R,6R)-5-acetyloxy-6-[(3R,4R,6R)-2-(hydroxymethyl)-6-methyl-3,5-bis(phenylmethoxy)oxan-4-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 71166597
[(4S,5S)-4-[(2S,4S,5S)-3-[(2S,4R)-3,6-dimethyl-5-phenylmethoxy-4-[(2S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 173478054
[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3S,4R,5R,6R)-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-(phenylmethoxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 11029643
[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102331110
[(2R,3R,4S,5S,6R)-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-6-prop-2-enoxyoxan-2-yl]methoxy]oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177438399
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5S,6S)-6-methyl-2-[(2R,3R,4R,5S,6S)-6-methyl-4,5-bis(phenylmethoxy)-2-prop-2-enoxyoxan-3-yl]oxy-5-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl]acetamide
CID 102507893
[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4R,5S,6S)-2-acetyloxy-6-methyl-3-phenylmethoxy-5-prop-2-enoxyoxan-4-yl]oxy-2-methyloxan-3-yl] acetate
CID 25171721

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate (CID 25260839) is [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate is C=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)[C@H]2O[C@@H]2O[C@@H](C)[C@H](OCc3ccccc3)[C@@H](O[C@@H]3O[C@@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OC(=O)CCC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate?
The InChIKey is UCGTWQAOHJEIBL-CQVJZYEOSA-N. The full InChI is InChI=1S/C91H104O21/c1-7-50-97-88-86(107-65(6)93)83(78(63(4)104-88)99-54-69-38-22-11-23-39-69)111-89-80(74(59-95-51-66-32-16-8-17-33-66)77(62(3)105-89)98-53-68-36-20-10-21-37-68)110-91-87(109-76(94)49-48-61(2)92)84(79(64(5)106-91)100-55-70-40-24-12-25-41-70)112-90-85(103-58-73-46-30-15-31-47-73)82(102-57-72-44-28-14-29-45-72)81(101-56-71-42-26-13-27-43-71)75(108-90)60-96-52-67-34-18-9-19-35-67/h7-47,62-64,74-75,77-91H,1,48-60H2,2-6H3/t62-,63-,64-,74+,75-,77-,78-,79-,80+,81-,82+,83+,84+,85+,86+,87+,88+,89-,90-,91-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate?
[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate has a molecular weight of 1533.81 g/mol, XLogP of 14.08, 40 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3S,4R,5R,6R)-5-acetyloxy-2-methyl-3-phenylmethoxy-6-prop-2-enoxyoxan-4-yl]oxy-6-methyl-5-phenylmethoxy-4-(phenylmethoxymethyl)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 25260839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).