[(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C72H99ClO48 — CID 139298090

IUPAC[(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCC2OC(OC[C@H]3O[C@@H](OCC4OC(OC[C@H]5O[C@@H](OCC6O[C@@H](OCCCl)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]6OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C5OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]4OC(C)=O)C(OC(C)=O)C(O)C3OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)[C@@H](O)C1OC(C)=O
InChIInChI=1S/C72H99ClO48/c1-26(74)94-20-43-51(100-27(2)75)49(91)57(106-33(8)81)67(116-43)95-22-46-54(103-30(5)78)60(109-36(11)84)64(113-40(15)88)70(119-46)97-21-44-52(101-28(3)76)50(92)58(107-34(9)82)68(117-44)96-23-47-55(104-31(6)79)61(110-37(12)85)65(114-41(16)89)72(120-47)99-25-48-56(105-32(7)80)62(111-38(13)86)66(115-42(17)90)71(121-48)98-24-45-53(102-29(4)77)59(108-35(10)83)63(112-39(14)87)69(118-45)93-19-18-73/h43-72,91-92H,18-25H2,1-17H3/t43?,44-,45?,46?,47?,48-,49+,50?,51?,52?,53-,54-,55-,56?,57?,58?,59?,60?,61?,62+,63-,64-,65-,66?,67-,68-,69-,70?,71-,72?/m1/s1
InChIKeyNEGGBBVJRGAOKX-ITXDVEKWSA-N
MW1767.99 g/mol
LogP-3.13
Rot. Bonds36

About [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 139298090) has the molecular formula C72H99ClO48 and a molecular weight of 1767.99 g/mol. Its IUPAC name is [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID139298090
Molecular FormulaC72H99ClO48
Molecular Weight1767.99 g/mol
Exact Mass1766.50
IUPAC Name[(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](OCC2OC(OC[C@H]3O[C@@H](OCC4OC(OC[C@H]5O[C@@H](OCC6O[C@@H](OCCCl)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]6OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C5OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]4OC(C)=O)C(OC(C)=O)C(O)C3OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)[C@@H](O)C1OC(C)=O
InChIInChI=1S/C72H99ClO48/c1-26(74)94-20-43-51(100-27(2)75)49(91)57(106-33(8)81)67(116-43)95-22-46-54(103-30(5)78)60(109-36(11)84)64(113-40(15)88)70(119-46)97-21-44-52(101-28(3)76)50(92)58(107-34(9)82)68(117-44)96-23-47-55(104-31(6)79)61(110-37(12)85)65(114-41(16)89)72(120-47)99-25-48-56(105-32(7)80)62(111-38(13)86)66(115-42(17)90)71(121-48)98-24-45-53(102-29(4)77)59(108-35(10)83)63(112-39(14)87)69(118-45)93-19-18-73/h43-72,91-92H,18-25H2,1-17H3/t43?,44-,45?,46?,47?,48-,49+,50?,51?,52?,53-,54-,55-,56?,57?,58?,59?,60?,61?,62+,63-,64-,65-,66?,67-,68-,69-,70?,71-,72?/m1/s1
InChIKeyNEGGBBVJRGAOKX-ITXDVEKWSA-N
XLogP-3.13
TPSA598.32 Ų
H-Bond Donors2
H-Bond Acceptors48
Rotatable Bonds36
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001767.99
LogP ≤ 5-3.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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

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Related Compounds

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 138563532
[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(2-chloroethoxy)oxolan-2-yl]methyl acetate
CID 101089484
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]-4-hydroxyoxan-2-yl]methyl acetate
CID 91364859
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 100956185
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101009628
[(2S,3S,4R,5R)-3,4-diacetyloxy-5-[[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxolan-2-yl]methyl acetate
CID 91858455
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 24745387
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 162998935
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10416815
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4R,5S)-3-acetyloxy-5,6-dihydroxy-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 71312877
chloromethyl-dimethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]azanium
CID 146629317
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethoxy)oxan-2-yl]methyl acetate
CID 10718565

Frequently Asked Questions

What is the IUPAC name of [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 139298090) is [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](OCC2OC(OC[C@H]3O[C@@H](OCC4OC(OC[C@H]5O[C@@H](OCC6O[C@@H](OCCCl)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]6OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C5OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]4OC(C)=O)C(OC(C)=O)C(O)C3OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)C(OC(C)=O)[C@@H](O)C1OC(C)=O.
What is the InChIKey of [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is NEGGBBVJRGAOKX-ITXDVEKWSA-N. The full InChI is InChI=1S/C72H99ClO48/c1-26(74)94-20-43-51(100-27(2)75)49(91)57(106-33(8)81)67(116-43)95-22-46-54(103-30(5)78)60(109-36(11)84)64(113-40(15)88)70(119-46)97-21-44-52(101-28(3)76)50(92)58(107-34(9)82)68(117-44)96-23-47-55(104-31(6)79)61(110-37(12)85)65(114-41(16)89)72(120-47)99-25-48-56(105-32(7)80)62(111-38(13)86)66(115-42(17)90)71(121-48)98-24-45-53(102-29(4)77)59(108-35(10)83)63(112-39(14)87)69(118-45)93-19-18-73/h43-72,91-92H,18-25H2,1-17H3/t43?,44-,45?,46?,47?,48-,49+,50?,51?,52?,53-,54-,55-,56?,57?,58?,59?,60?,61?,62+,63-,64-,65-,66?,67-,68-,69-,70?,71-,72?/m1/s1.
What are the key properties of [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
[(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 1767.99 g/mol, XLogP of -3.13, 36 rotatable bonds, 2 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,6R)-3,5-diacetyloxy-4-hydroxy-6-[[(3R,5R)-3,4,5-triacetyloxy-6-[[(2R,4S,6R)-3,4,5-triacetyloxy-6-[[(3R,5R,6R)-3,4,5-triacetyloxy-6-(2-chloroethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139298090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).