methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate

C68H90O18 — CID 130356092

IUPACmethyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate
SMILESCCCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@H]3OC(COCc4ccccc4)[C@H](O[C@H]4OC(COC(C)=O)[C@@H](C)[C@H](C)C4C)[C@H](C)C3C)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C68H90O18/c1-11-12-13-26-35-76-67-59(81-62(70)51-31-22-16-23-32-51)46(7)57(55(80-67)39-75-37-50-29-20-15-21-30-50)84-68-60(82-63(71)52-33-24-17-25-34-52)47(8)58(61(86-68)64(72)73-10)85-66-45(6)43(4)56(54(79-66)38-74-36-49-27-18-14-19-28-49)83-65-44(5)41(2)42(3)53(78-65)40-77-48(9)69/h14-25,27-34,41-47,53-61,65-68H,11-13,26,35-40H2,1-10H3/t41-,42-,43+,44?,45?,46-,47-,53?,54?,55?,56+,57-,58-,59?,60?,61?,65+,66+,67+,68+/m0/s1
InChIKeyDNYYHMVEUGVDFV-ZGDFZFLASA-N
MW1195.45 g/mol
LogP10.71
Rot. Bonds27

About methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate

methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate (PubChem CID 130356092) has the molecular formula C68H90O18 and a molecular weight of 1195.45 g/mol. Its IUPAC name is methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate
PubChem CID130356092
Molecular FormulaC68H90O18
Molecular Weight1195.45 g/mol
Exact Mass1194.61
IUPAC Namemethyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate
SMILESCCCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@H]3OC(COCc4ccccc4)[C@H](O[C@H]4OC(COC(C)=O)[C@@H](C)[C@H](C)C4C)[C@H](C)C3C)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C68H90O18/c1-11-12-13-26-35-76-67-59(81-62(70)51-31-22-16-23-32-51)46(7)57(55(80-67)39-75-37-50-29-20-15-21-30-50)84-68-60(82-63(71)52-33-24-17-25-34-52)47(8)58(61(86-68)64(72)73-10)85-66-45(6)43(4)56(54(79-66)38-74-36-49-27-18-14-19-28-49)83-65-44(5)41(2)42(3)53(78-65)40-77-48(9)69/h14-25,27-34,41-47,53-61,65-68H,11-13,26,35-40H2,1-10H3/t41-,42-,43+,44?,45?,46-,47-,53?,54?,55?,56+,57-,58-,59?,60?,61?,65+,66+,67+,68+/m0/s1
InChIKeyDNYYHMVEUGVDFV-ZGDFZFLASA-N
XLogP10.71
TPSA197.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.45
LogP ≤ 510.71
H-Bond Donors ≤ 50
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 methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate with MolForge

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Related Compounds

methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 158303875
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2S,3S,4R,5R)-2-octoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102251619
[(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
[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 101468827
[(2S,3R,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25133572
[(2R,3S,4S,5R,6R)-2-[(2S,3S,4S,5R,6R)-2-(6-methoxy-6-oxohexoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 25132889
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[(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
[(3R,4S,5S)-5-acetyloxy-3,4-dimethyl-6-[5-(phenylmethoxycarbonylamino)pentoxy]oxan-2-yl]methyl acetate
CID 121459049
[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-5-[(2R,3S,5S)-6-acetyl-5-[(2R,3S,5S)-3-azido-6-ethyl-4,5-dimethyloxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-2-[(3S,5S,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-methyloxan-3-yl]oxy-4-methyloxan-3-yl] benzoate
CID 118944828
[(3R,4S,6R)-3,5-dibenzoyloxy-4-[(2R,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2S,4S,5R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 140517971
[(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-6-(4-methoxy-4-oxobutoxy)-3,4-dimethyl-5-phenylmethoxyoxan-2-yl]methoxy]-4,5-dimethyloxan-3-yl] benzoate
CID 90429066

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate?
The IUPAC name of methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate (CID 130356092) is methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate?
The canonical SMILES for methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate is CCCCCCO[C@@H]1OC(COCc2ccccc2)[C@@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@H]3OC(COCc4ccccc4)[C@H](O[C@H]4OC(COC(C)=O)[C@@H](C)[C@H](C)C4C)[C@H](C)C3C)[C@H](C)C2OC(=O)c2ccccc2)[C@H](C)C1OC(=O)c1ccccc1.
What is the InChIKey of methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate?
The InChIKey is DNYYHMVEUGVDFV-ZGDFZFLASA-N. The full InChI is InChI=1S/C68H90O18/c1-11-12-13-26-35-76-67-59(81-62(70)51-31-22-16-23-32-51)46(7)57(55(80-67)39-75-37-50-29-20-15-21-30-50)84-68-60(82-63(71)52-33-24-17-25-34-52)47(8)58(61(86-68)64(72)73-10)85-66-45(6)43(4)56(54(79-66)38-74-36-49-27-18-14-19-28-49)83-65-44(5)41(2)42(3)53(78-65)40-77-48(9)69/h14-25,27-34,41-47,53-61,65-68H,11-13,26,35-40H2,1-10H3/t41-,42-,43+,44?,45?,46-,47-,53?,54?,55?,56+,57-,58-,59?,60?,61?,65+,66+,67+,68+/m0/s1.
What are the key properties of methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate?
methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate has a molecular weight of 1195.45 g/mol, XLogP of 10.71, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6R)-3-[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-3,4-dimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-hexoxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyloxane-2-carboxylate is sourced from PubChem (CID 130356092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).