[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate

C100H188O30 — CID 118548377

IUPAC[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
SMILESCCCCOCC1O[C@@H](OCCCC)C(C)C(OCCCC)[C@@H]1O[C@@H]1OC(CO[C@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)[C@H]2O)[C@@H](O)C(O[C@@H]2OC(COCCCC)[C@H](OCCCC)C(OCCCC)[C@@H]2O[C@@H]2OC(COCCCC)[C@@H](O[C@@H]3OC(COCCCC)[C@H](OCCCC)C(OCCCC)C3OC(C)=O)C(OCCCC)[C@@H]2C)[C@H]1OCCCC
InChIInChI=1S/C100H188O30/c1-19-34-49-104-64-74-83(111-56-41-26-8)88(114-59-44-29-11)80(103)97(124-74)119-69-73-79(102)89(92(117-62-47-32-14)98(121-73)127-86-77(67-107-52-37-22-4)122-95(118-63-48-33-15)70(16)81(86)109-54-39-24-6)129-100-94(91(116-61-46-31-13)85(113-58-43-28-10)76(126-100)66-106-51-36-21-3)130-96-71(17)82(110-55-40-25-7)87(78(123-96)68-108-53-38-23-5)128-99-93(120-72(18)101)90(115-60-45-30-12)84(112-57-42-27-9)75(125-99)65-105-50-35-20-2/h70-71,73-100,102-103H,19-69H2,1-18H3/t70?,71-,73?,74?,75?,76?,77?,78?,79+,80+,81?,82?,83+,84-,85-,86+,87+,88?,89?,90?,91?,92+,93?,94-,95+,96-,97-,98-,99-,100-/m0/s1
InChIKeyWXWKDYNVJTYAET-DBAGKLIFSA-N
MW1870.57 g/mol
LogP16.39
Rot. Bonds77

About [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate

[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate (PubChem CID 118548377) has the molecular formula C100H188O30 and a molecular weight of 1870.57 g/mol. Its IUPAC name is [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
PubChem CID118548377
Molecular FormulaC100H188O30
Molecular Weight1870.57 g/mol
Exact Mass1869.32
IUPAC Name[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
SMILESCCCCOCC1O[C@@H](OCCCC)C(C)C(OCCCC)[C@@H]1O[C@@H]1OC(CO[C@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)[C@H]2O)[C@@H](O)C(O[C@@H]2OC(COCCCC)[C@H](OCCCC)C(OCCCC)[C@@H]2O[C@@H]2OC(COCCCC)[C@@H](O[C@@H]3OC(COCCCC)[C@H](OCCCC)C(OCCCC)C3OC(C)=O)C(OCCCC)[C@@H]2C)[C@H]1OCCCC
InChIInChI=1S/C100H188O30/c1-19-34-49-104-64-74-83(111-56-41-26-8)88(114-59-44-29-11)80(103)97(124-74)119-69-73-79(102)89(92(117-62-47-32-14)98(121-73)127-86-77(67-107-52-37-22-4)122-95(118-63-48-33-15)70(16)81(86)109-54-39-24-6)129-100-94(91(116-61-46-31-13)85(113-58-43-28-10)76(126-100)66-106-51-36-21-3)130-96-71(17)82(110-55-40-25-7)87(78(123-96)68-108-53-38-23-5)128-99-93(120-72(18)101)90(115-60-45-30-12)84(112-57-42-27-9)75(125-99)65-105-50-35-20-2/h70-71,73-100,102-103H,19-69H2,1-18H3/t70?,71-,73?,74?,75?,76?,77?,78?,79+,80+,81?,82?,83+,84-,85-,86+,87+,88?,89?,90?,91?,92+,93?,94-,95+,96-,97-,98-,99-,100-/m0/s1
InChIKeyWXWKDYNVJTYAET-DBAGKLIFSA-N
XLogP16.39
TPSA306.74 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds77
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001870.57
LogP ≤ 516.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate 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

(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[[(3R,6S)-5-butoxy-6-prop-2-enoxy-3,4-bis[[(2S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxy]oxan-2-yl]methoxy]oxan-3-ol
CID 88888452
[(2R,3R,4R,5R,6S)-4-acetyloxy-5-hydroxy-6-octoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 122372322
[(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
CID 167554070
(3S,4S,6S)-5,6-dimethyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol;(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol;[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-[(3S,4S,6R)-5-methyl-6-[[(2S,4R,5S)-2-pentoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]methoxy]-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 91576548
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 118900715
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-decoxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-5-hydroxy-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11967169
[(2S,4S,5R)-2-[(3S,4R,6R)-4-butoxy-5,6-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-ethyl-4-methyloxolan-3-yl] acetate
CID 167680469
(3,4-diacetyloxy-5-hydroxy-6-pentoxyoxan-2-yl)methyl acetate
CID 123724883
[(2S,3S,5S)-5-hydroxy-2-[(3S,5S,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,5S)-5-hydroxy-6-methyl-2-propoxy-4-[(2R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-methyloxan-4-yl]oxy-6-methyl-4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] acetate
CID 90360104
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 71199347
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate (CID 118548377) is [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate is CCCCOCC1O[C@@H](OCCCC)C(C)C(OCCCC)[C@@H]1O[C@@H]1OC(CO[C@H]2OC(COCCCC)[C@@H](OCCCC)C(OCCCC)[C@H]2O)[C@@H](O)C(O[C@@H]2OC(COCCCC)[C@H](OCCCC)C(OCCCC)[C@@H]2O[C@@H]2OC(COCCCC)[C@@H](O[C@@H]3OC(COCCCC)[C@H](OCCCC)C(OCCCC)C3OC(C)=O)C(OCCCC)[C@@H]2C)[C@H]1OCCCC.
What is the InChIKey of [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?
The InChIKey is WXWKDYNVJTYAET-DBAGKLIFSA-N. The full InChI is InChI=1S/C100H188O30/c1-19-34-49-104-64-74-83(111-56-41-26-8)88(114-59-44-29-11)80(103)97(124-74)119-69-73-79(102)89(92(117-62-47-32-14)98(121-73)127-86-77(67-107-52-37-22-4)122-95(118-63-48-33-15)70(16)81(86)109-54-39-24-6)129-100-94(91(116-61-46-31-13)85(113-58-43-28-10)76(126-100)66-106-51-36-21-3)130-96-71(17)82(110-55-40-25-7)87(78(123-96)68-108-53-38-23-5)128-99-93(120-72(18)101)90(115-60-45-30-12)84(112-57-42-27-9)75(125-99)65-105-50-35-20-2/h70-71,73-100,102-103H,19-69H2,1-18H3/t70?,71-,73?,74?,75?,76?,77?,78?,79+,80+,81?,82?,83+,84-,85-,86+,87+,88?,89?,90?,91?,92+,93?,94-,95+,96-,97-,98-,99-,100-/m0/s1.
What are the key properties of [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate?
[(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate has a molecular weight of 1870.57 g/mol, XLogP of 16.39, 77 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-4,5-dibutoxy-2-[(3S,5S,6S)-4-butoxy-2-(butoxymethyl)-6-[(2S,3S,5S)-4,5-dibutoxy-2-[(3R,5R,6S)-5-butoxy-2-[[(2S,3R,5R)-4,5-dibutoxy-6-(butoxymethyl)-3-hydroxyoxan-2-yl]oxymethyl]-6-[(3S,6R)-4,6-dibutoxy-2-(butoxymethyl)-5-methyloxan-3-yl]oxy-3-hydroxyoxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl]oxy-5-methyloxan-3-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 118548377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).