[4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate

C112H141N5O41 — CID 177437991

IUPAC[4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C5N5C(=O)c6ccccc6C5=O)C(OC(C)=O)C4N4C(=O)c5ccccc5C4=O)C(OC(C)=O)C3N3C(=O)c4ccccc4C3=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C112H141N5O41/c1-14-16-18-20-22-24-26-28-30-32-34-44-54-138-108-85(113-84(129)53-35-33-31-29-27-25-23-21-19-17-15-2)95(145-66(9)124)90(79(150-108)55-139-60(3)118)155-109-87(115-102(132)73-47-38-39-48-74(73)103(115)133)97(147-68(11)126)92(81(152-109)57-141-62(5)120)157-111-89(117-106(136)77-51-42-43-52-78(77)107(117)137)99(149-70(13)128)94(83(154-111)59-143-64(7)122)158-112-88(116-104(134)75-49-40-41-50-76(75)105(116)135)98(148-69(12)127)93(82(153-112)58-142-63(6)121)156-110-86(114-100(130)71-45-36-37-46-72(71)101(114)131)96(146-67(10)125)91(144-65(8)123)80(151-110)56-140-61(4)119/h36-43,45-52,79-83,85-99,108-112H,14-35,44,53-59H2,1-13H3,(H,113,129)
InChIKeyZAPBQXPCECKHKQ-UHFFFAOYSA-N
MW2213.35 g/mol
LogP10.12
Rot. Bonds55

About [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate

[4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate (PubChem CID 177437991) has the molecular formula C112H141N5O41 and a molecular weight of 2213.35 g/mol. Its IUPAC name is [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate
PubChem CID177437991
Molecular FormulaC112H141N5O41
Molecular Weight2213.35 g/mol
Exact Mass2211.91
IUPAC Name[4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate
SMILESCCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C5N5C(=O)c6ccccc6C5=O)C(OC(C)=O)C4N4C(=O)c5ccccc5C4=O)C(OC(C)=O)C3N3C(=O)c4ccccc4C3=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1NC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C112H141N5O41/c1-14-16-18-20-22-24-26-28-30-32-34-44-54-138-108-85(113-84(129)53-35-33-31-29-27-25-23-21-19-17-15-2)95(145-66(9)124)90(79(150-108)55-139-60(3)118)155-109-87(115-102(132)73-47-38-39-48-74(73)103(115)133)97(147-68(11)126)92(81(152-109)57-141-62(5)120)157-111-89(117-106(136)77-51-42-43-52-78(77)107(117)137)99(149-70(13)128)94(83(154-111)59-143-64(7)122)158-112-88(116-104(134)75-49-40-41-50-76(75)105(116)135)98(148-69(12)127)93(82(153-112)58-142-63(6)121)156-110-86(114-100(130)71-45-36-37-46-72(71)101(114)131)96(146-67(10)125)91(144-65(8)123)80(151-110)56-140-61(4)119/h36-43,45-52,79-83,85-99,108-112H,14-35,44,53-59H2,1-13H3,(H,113,129)
InChIKeyZAPBQXPCECKHKQ-UHFFFAOYSA-N
XLogP10.12
TPSA560.22 Ų
H-Bond Donors1
H-Bond Acceptors41
Rotatable Bonds55
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002213.35
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[7-(1,3-dioxoisoindol-2-yl)heptanoylamino]oxan-2-yl]methyl acetate
CID 125320518
[(2R,3S,4S,5R,6R)-4-acetyloxy-3-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(1,3-dioxoisoindol-2-yl)-6-hydroxyoxan-2-yl]methyl acetate
CID 11967231
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642861
[(2R,3R,4R,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(1,3-dioxoisoindol-2-yl)propoxy]oxan-2-yl]methyl acetate
CID 124760776
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 124722706
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
CID 95370536
[3,4-diacetyloxy-6-[[3,4-diacetyloxy-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 140539163
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-pentoxyoxan-2-yl]methyl acetate
CID 7155077
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
CID 10629570

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate?
The IUPAC name of [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate (CID 177437991) is [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate is CCCCCCCCCCCCCCOC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC5OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C5N5C(=O)c6ccccc6C5=O)C(OC(C)=O)C4N4C(=O)c5ccccc5C4=O)C(OC(C)=O)C3N3C(=O)c4ccccc4C3=O)C(OC(C)=O)C2N2C(=O)c3ccccc3C2=O)C(OC(C)=O)C1NC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate?
The InChIKey is ZAPBQXPCECKHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H141N5O41/c1-14-16-18-20-22-24-26-28-30-32-34-44-54-138-108-85(113-84(129)53-35-33-31-29-27-25-23-21-19-17-15-2)95(145-66(9)124)90(79(150-108)55-139-60(3)118)155-109-87(115-102(132)73-47-38-39-48-74(73)103(115)133)97(147-68(11)126)92(81(152-109)57-141-62(5)120)157-111-89(117-106(136)77-51-42-43-52-78(77)107(117)137)99(149-70(13)128)94(83(154-111)59-143-64(7)122)158-112-88(116-104(134)75-49-40-41-50-76(75)105(116)135)98(148-69(12)127)93(82(153-112)58-142-63(6)121)156-110-86(114-100(130)71-45-36-37-46-72(71)101(114)131)96(146-67(10)125)91(144-65(8)123)80(151-110)56-140-61(4)119/h36-43,45-52,79-83,85-99,108-112H,14-35,44,53-59H2,1-13H3,(H,113,129).
What are the key properties of [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate?
[4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate has a molecular weight of 2213.35 g/mol, XLogP of 10.12, 55 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[4-acetyloxy-5-[4-acetyloxy-5-[4-acetyloxy-6-(acetyloxymethyl)-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-5-(tetradecanoylamino)-6-tetradecoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 177437991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).