[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate

C67H104O31 — CID 15922919

IUPAC[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
SMILESCCCCCCCCCC(CCCCCCCC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)CCC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C67H104O31/c1-16-18-19-20-21-24-27-31-48(32-28-25-22-23-26-30-35(3)68)93-66-62(58(90-45(13)76)54(86-41(9)72)49(94-66)33-80-38(6)69)98-67-63(97-65-61(92-47(15)78)57(89-44(12)75)53(37(5)83-65)85-40(8)71)59(96-51(79)29-17-2)55(87-42(10)73)50(95-67)34-81-64-60(91-46(14)77)56(88-43(11)74)52(36(4)82-64)84-39(7)70/h36-37,48-50,52-67H,16-34H2,1-15H3/t36-,37+,48?,49-,50-,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62-,63-,64-,65+,66-,67+/m1/s1
InChIKeyLBLAFCFYJSNSQI-GIVTVHJDSA-N
MW1405.54 g/mol
LogP6.22
Rot. Bonds39

About [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate

[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate (PubChem CID 15922919) has the molecular formula C67H104O31 and a molecular weight of 1405.54 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
PubChem CID15922919
Molecular FormulaC67H104O31
Molecular Weight1405.54 g/mol
Exact Mass1404.66
IUPAC Name[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate
SMILESCCCCCCCCCC(CCCCCCCC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)CCC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C67H104O31/c1-16-18-19-20-21-24-27-31-48(32-28-25-22-23-26-30-35(3)68)93-66-62(58(90-45(13)76)54(86-41(9)72)49(94-66)33-80-38(6)69)98-67-63(97-65-61(92-47(15)78)57(89-44(12)75)53(37(5)83-65)85-40(8)71)59(96-51(79)29-17-2)55(87-42(10)73)50(95-67)34-81-64-60(91-46(14)77)56(88-43(11)74)52(36(4)82-64)84-39(7)70/h36-37,48-50,52-67H,16-34H2,1-15H3/t36-,37+,48?,49-,50-,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62-,63-,64-,65+,66-,67+/m1/s1
InChIKeyLBLAFCFYJSNSQI-GIVTVHJDSA-N
XLogP6.22
TPSA380.21 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds39
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.54
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate 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

methyl (11S)-11-[(2S,3R,4S,5R)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6S)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexadecanoate
CID 14778567
[(2R,3R,4R,5R,6S)-3-acetyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-(2-oxononadecan-10-yloxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl] butanoate
CID 11468999
[5-butoxy-2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-4-yl] butanoate
CID 75071970
[(2R,3R,4R,5R,6S)-4-butanoyloxy-5-hydroxy-2-[[(2R,3S,4S,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-6-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] butanoate
CID 46217351
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-2-(heptadecanoyloxymethyl)-6-[(2R,3S,5R,6S)-2,3,4,5,6-pentaacetyloxycyclohexyl]oxyoxan-3-yl] 9-methylheptadecanoate
CID 163115182
[(3R,4R,6S)-3-[(2S,4S,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(3S,5S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethyl-4-[(2R,3S,5R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 91865992
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11157859
[3-acetyloxy-2-(acetyloxymethyl)-5-butanoyloxy-6-(2,3,4-trihydroxybutoxy)oxan-4-yl] hexanoate
CID 22890126
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
[(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
[5-acetyloxy-6-(acetyloxymethyl)-4-decanoyloxy-2-(2,3,4-trihydroxybutoxy)oxan-3-yl] dodecanoate
CID 171337261
[(2S,3R,4S,5R,6R)-4,5-di(butanoyloxy)-6-[[(2R,3S,4R,5S,6R)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-[(2R,3R,4S,5R,6R)-2-[(10R)-2-oxononadecan-10-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-3-yl] 2-(azidomethyl)benzoate
CID 46217350

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate (CID 15922919) is [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate is CCCCCCCCCC(CCCCCCCC(C)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(=O)CCC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate?
The InChIKey is LBLAFCFYJSNSQI-GIVTVHJDSA-N. The full InChI is InChI=1S/C67H104O31/c1-16-18-19-20-21-24-27-31-48(32-28-25-22-23-26-30-35(3)68)93-66-62(58(90-45(13)76)54(86-41(9)72)49(94-66)33-80-38(6)69)98-67-63(97-65-61(92-47(15)78)57(89-44(12)75)53(37(5)83-65)85-40(8)71)59(96-51(79)29-17-2)55(87-42(10)73)50(95-67)34-81-64-60(91-46(14)77)56(88-43(11)74)52(36(4)82-64)84-39(7)70/h36-37,48-50,52-67H,16-34H2,1-15H3/t36-,37+,48?,49-,50-,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62-,63-,64-,65+,66-,67+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate?
[(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate has a molecular weight of 1405.54 g/mol, XLogP of 6.22, 39 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-acetyloxy-2-[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-(2-oxononadecan-10-yloxy)oxan-3-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-4-yl] butanoate is sourced from PubChem (CID 15922919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).