[(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

C55H90O14 — CID 149022100

IUPAC[(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
SMILESCCC1O[C@H](OC2[C@@H](OCC3O[C@H](C)C(OCc4ccccc4)[C@@H](O[C@H]4O[C@@H](CC)[C@@H](C)C(C)C4O[C@H]4O[C@@H](CC)[C@@H](C)C(C)C4OC(C)=O)[C@@H]3C)OC(CC)[C@@H](C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C55H90O14/c1-17-41-28(5)32(9)47(68-53-48(61-38(15)56)33(10)29(6)42(18-2)64-53)52(63-41)59-27-45-36(13)46(51(37(14)60-45)58-26-40-24-22-21-23-25-40)67-55-50(35(12)31(8)44(20-4)66-55)69-54-49(62-39(16)57)34(11)30(7)43(19-3)65-54/h21-25,28-37,41-55H,17-20,26-27H2,1-16H3/t28-,29-,30-,31-,32-,33-,34?,35?,36+,37+,41?,42?,43-,44-,45?,46-,47?,48?,49?,50?,51?,52-,53+,54+,55+/m0/s1
InChIKeyQDQXORRWFYIETA-MLJVVBEKSA-N
MW975.31 g/mol
LogP9.66
Rot. Bonds18

About [(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

[(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 (PubChem CID 149022100) has the molecular formula C55H90O14 and a molecular weight of 975.31 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID149022100
Molecular FormulaC55H90O14
Molecular Weight975.31 g/mol
Exact Mass974.63
IUPAC Name[(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
SMILESCCC1O[C@H](OC2[C@@H](OCC3O[C@H](C)C(OCc4ccccc4)[C@@H](O[C@H]4O[C@@H](CC)[C@@H](C)C(C)C4O[C@H]4O[C@@H](CC)[C@@H](C)C(C)C4OC(C)=O)[C@@H]3C)OC(CC)[C@@H](C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C
InChIInChI=1S/C55H90O14/c1-17-41-28(5)32(9)47(68-53-48(61-38(15)56)33(10)29(6)42(18-2)64-53)52(63-41)59-27-45-36(13)46(51(37(14)60-45)58-26-40-24-22-21-23-25-40)67-55-50(35(12)31(8)44(20-4)66-55)69-54-49(62-39(16)57)34(11)30(7)43(19-3)65-54/h21-25,28-37,41-55H,17-20,26-27H2,1-16H3/t28-,29-,30-,31-,32-,33-,34?,35?,36+,37+,41?,42?,43-,44-,45?,46-,47?,48?,49?,50?,51?,52-,53+,54+,55+/m0/s1
InChIKeyQDQXORRWFYIETA-MLJVVBEKSA-N
XLogP9.66
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.31
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze [(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 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

[(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
[(2S,4R,5R)-2-[(3R,4S,6S)-2-[[(2S,4S,5S)-3-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxymethyl]-6-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 118551276
[(2S,3S,5R)-2-[(3S,5S,6S)-6-[(2S,3R,5S)-2-[[(3R,5R,6R)-6-[(3S,5S,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-[(2S,4R,5R)-6-ethyl-3-[(2S,3S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxy-3-hydroxy-5-phenylmethoxyoxan-2-yl]methoxy]-6-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 118546671
[(2S,4R,5R)-2-[(3R,4S,6S)-2-[[(2S,4S,5S)-3-[(2S,4R,5S)-5-[(2S,4S,5R)-3-acetyloxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-3,4-dimethyloxan-2-yl]oxy-6-ethyl-4,5-dimethyloxan-2-yl]oxymethyl]-6-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-methyl-5-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4R,5R)-2-[(2S,4S,5R)-2-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5-dimethyloxan-2-yl]oxymethyl]-5-methyl-3-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate;[(2S,4R,5R)-2-[(2R,4S,5R)-2-[(3S,4R,6R)-4,5-dimethyl-6-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-6-[[(2S,4S,5S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxymethyl]-5-hydroxy-3-phenylmethoxyoxan-4-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 159097447
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[6-[(3-benzoyloxy-6-ethyl-4,5-dimethyloxan-2-yl)oxymethyl]-2,4,5-trimethyloxan-3-yl] benzoate
CID 67949169
[(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
[(3S,4R,5R,6R)-6-ethyl-2-hydroxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 118885722
[(3R,4R,6R)-3,4-diacetyloxy-6-[[(3S,4S,6S)-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 146027483
[(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
[(2S,4S,5R)-2-[(2R,4S,5R)-2-[[(3R,4S,6S)-6-[(3R,4R,6S)-6-[[(3aS,7aS)-2,2-dimethyl-5,6,7-tris(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]oxy]-5-azido-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58030360
[(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
CID 59491135

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC1O[C@H](OC2[C@@H](OCC3O[C@H](C)C(OCc4ccccc4)[C@@H](O[C@H]4O[C@@H](CC)[C@@H](C)C(C)C4O[C@H]4O[C@@H](CC)[C@@H](C)C(C)C4OC(C)=O)[C@@H]3C)OC(CC)[C@@H](C)[C@@H]2C)C(OC(C)=O)[C@@H](C)[C@@H]1C.
What is the InChIKey of [(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?
The InChIKey is QDQXORRWFYIETA-MLJVVBEKSA-N. The full InChI is InChI=1S/C55H90O14/c1-17-41-28(5)32(9)47(68-53-48(61-38(15)56)33(10)29(6)42(18-2)64-53)52(63-41)59-27-45-36(13)46(51(37(14)60-45)58-26-40-24-22-21-23-25-40)67-55-50(35(12)31(8)44(20-4)66-55)69-54-49(62-39(16)57)34(11)30(7)43(19-3)65-54/h21-25,28-37,41-55H,17-20,26-27H2,1-16H3/t28-,29-,30-,31-,32-,33-,34?,35?,36+,37+,41?,42?,43-,44-,45?,46-,47?,48?,49?,50?,51?,52-,53+,54+,55+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 975.31 g/mol, XLogP of 9.66, 18 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 149022100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).