[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate

C54H85NO18 — CID 88878992

IUPAC[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](O[C@@H]3C(CC)O[C@@H](O[C@@H]4C(CC)O[C@@H](OCCCCCNC(=O)OCc5ccccc5)C(OC(C)=O)[C@H]4C)C(OC(C)=O)[C@H]3C)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C54H85NO18/c1-14-39-29(5)30(6)46(63-34(10)56)51(67-39)71-44-32(8)48(65-36(12)58)53(69-41(44)16-3)73-45-33(9)49(66-37(13)59)52(70-42(45)17-4)72-43-31(7)47(64-35(11)57)50(68-40(43)15-2)61-27-23-19-22-26-55-54(60)62-28-38-24-20-18-21-25-38/h18,20-21,24-25,29-33,39-53H,14-17,19,22-23,26-28H2,1-13H3,(H,55,60)/t29-,30-,31-,32-,33-,39?,40?,41?,42?,43-,44-,45-,46?,47?,48?,49?,50+,51-,52-,53-/m0/s1
InChIKeyKLZKUHPTEWTOCK-GFZCFIOXSA-N
MW1036.26 g/mol
LogP7.70
Rot. Bonds23

About [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate

[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (PubChem CID 88878992) has the molecular formula C54H85NO18 and a molecular weight of 1036.26 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
PubChem CID88878992
Molecular FormulaC54H85NO18
Molecular Weight1036.26 g/mol
Exact Mass1035.58
IUPAC Name[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
SMILESCCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](O[C@@H]3C(CC)O[C@@H](O[C@@H]4C(CC)O[C@@H](OCCCCCNC(=O)OCc5ccccc5)C(OC(C)=O)[C@H]4C)C(OC(C)=O)[C@H]3C)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C54H85NO18/c1-14-39-29(5)30(6)46(63-34(10)56)51(67-39)71-44-32(8)48(65-36(12)58)53(69-41(44)16-3)73-45-33(9)49(66-37(13)59)52(70-42(45)17-4)72-43-31(7)47(64-35(11)57)50(68-40(43)15-2)61-27-23-19-22-26-55-54(60)62-28-38-24-20-18-21-25-38/h18,20-21,24-25,29-33,39-53H,14-17,19,22-23,26-28H2,1-13H3,(H,55,60)/t29-,30-,31-,32-,33-,39?,40?,41?,42?,43-,44-,45-,46?,47?,48?,49?,50+,51-,52-,53-/m0/s1
InChIKeyKLZKUHPTEWTOCK-GFZCFIOXSA-N
XLogP7.70
TPSA217.37 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.26
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-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

[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559
[(2R,3R,4S,5S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-4-acetyloxy-6-ethyl-5-methyl-2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-3-yl]oxy-4-carbamoyloxyoxan-2-yl]methyl acetate
CID 67967704
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
[(3S,4S,6S)-5-acetyloxy-6-[(2S,4S,5S)-3-acetyloxy-2-[(3S,4S,6S)-5-acetyloxy-2-(acetyloxymethyl)-6-[(2R,4S,5R)-6-ethyl-4,5-dimethyl-2-phenylmethoxyoxan-3-yl]oxy-3-methyloxan-4-yl]oxy-6-(acetyloxymethyl)-5-methyloxan-4-yl]oxy-4-[(2S,4S,5R)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3-methyloxan-2-yl]methyl acetate
CID 58283939
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596
[(2R,4S,5S)-2-[(2S,4S,5S)-2-[[(3R,4S,6R)-4-[(2R,5S,6S)-3-[(2R,5S,6S)-3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,6-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 149022100
[(2S,4S,5S)-6-ethyl-4,5-dimethyl-2-(5-oxo-5-phenylmethoxypentoxy)oxan-3-yl] benzoate
CID 160919622
[2-[2-[2-[6-[3-[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-(3-acetyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]-2-(phenylmethoxycarbonylamino)propoxy]-4-oxohexoxy]ethoxy]ethoxy]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 158697666
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(2S,4S,5S)-6-[[(2S,4S,5S)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 58536869

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The IUPAC name of [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate (CID 88878992) is [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The canonical SMILES for [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is CCC1O[C@@H](O[C@@H]2C(CC)O[C@@H](O[C@@H]3C(CC)O[C@@H](O[C@@H]4C(CC)O[C@@H](OCCCCCNC(=O)OCc5ccccc5)C(OC(C)=O)[C@H]4C)C(OC(C)=O)[C@H]3C)C(OC(C)=O)[C@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
The InChIKey is KLZKUHPTEWTOCK-GFZCFIOXSA-N. The full InChI is InChI=1S/C54H85NO18/c1-14-39-29(5)30(6)46(63-34(10)56)51(67-39)71-44-32(8)48(65-36(12)58)53(69-41(44)16-3)73-45-33(9)49(66-37(13)59)52(70-42(45)17-4)72-43-31(7)47(64-35(11)57)50(68-40(43)15-2)61-27-23-19-22-26-55-54(60)62-28-38-24-20-18-21-25-38/h18,20-21,24-25,29-33,39-53H,14-17,19,22-23,26-28H2,1-13H3,(H,55,60)/t29-,30-,31-,32-,33-,39?,40?,41?,42?,43-,44-,45-,46?,47?,48?,49?,50+,51-,52-,53-/m0/s1.
What are the key properties of [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate?
[(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate has a molecular weight of 1036.26 g/mol, XLogP of 7.70, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S)-2-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6S)-5-acetyloxy-6-[(3S,4S,6R)-5-acetyloxy-2-ethyl-4-methyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-2-ethyl-4-methyloxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate is sourced from PubChem (CID 88878992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).