[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate

C56H70N6O24 — CID 10701541

IUPAC[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Cc2ccc(C[C@@H]3NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccc(C[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]5OC(C)=O)cc4)NC(=O)CNC(=O)CNC3=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C56H70N6O24/c1-27(63)77-25-43-51(81-31(5)67)53(83-33(7)69)49(79-29(3)65)41(85-43)19-37-13-9-35(10-14-37)17-39-55(75)59-21-45(71)58-24-48(74)62-40(56(76)60-22-46(72)57-23-47(73)61-39)18-36-11-15-38(16-12-36)20-42-50(80-30(4)66)54(84-34(8)70)52(82-32(6)68)44(86-42)26-78-28(2)64/h9-16,39-44,49-54H,17-26H2,1-8H3,(H,57,72)(H,58,71)(H,59,75)(H,60,76)(H,61,73)(H,62,74)/t39-,40-,41+,42+,43+,44+,49+,50+,51+,52+,53+,54?/m0/s1
InChIKeyBULXTJRGTZQRMG-MWPIMPHESA-N
MW1211.19 g/mol
LogP-2.74
Rot. Bonds18

About [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate (PubChem CID 10701541) has the molecular formula C56H70N6O24 and a molecular weight of 1211.19 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
PubChem CID10701541
Molecular FormulaC56H70N6O24
Molecular Weight1211.19 g/mol
Exact Mass1210.44
IUPAC Name[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](Cc2ccc(C[C@@H]3NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccc(C[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]5OC(C)=O)cc4)NC(=O)CNC(=O)CNC3=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C56H70N6O24/c1-27(63)77-25-43-51(81-31(5)67)53(83-33(7)69)49(79-29(3)65)41(85-43)19-37-13-9-35(10-14-37)17-39-55(75)59-21-45(71)58-24-48(74)62-40(56(76)60-22-46(72)57-23-47(73)61-39)18-36-11-15-38(16-12-36)20-42-50(80-30(4)66)54(84-34(8)70)52(82-32(6)68)44(86-42)26-78-28(2)64/h9-16,39-44,49-54H,17-26H2,1-8H3,(H,57,72)(H,58,71)(H,59,75)(H,60,76)(H,61,73)(H,62,74)/t39-,40-,41+,42+,43+,44+,49+,50+,51+,52+,53+,54?/m0/s1
InChIKeyBULXTJRGTZQRMG-MWPIMPHESA-N
XLogP-2.74
TPSA403.46 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.19
LogP ≤ 5-2.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

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[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
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2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
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2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
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[(3aR,5R,6S,7R,7aS)-6,7-diacetyloxy-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrano[3,2-b]pyrrol-5-yl]methyl acetate
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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate (CID 10701541) is [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Cc2ccc(C[C@@H]3NC(=O)CNC(=O)CNC(=O)[C@H](Cc4ccc(C[C@H]5O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]5OC(C)=O)cc4)NC(=O)CNC(=O)CNC3=O)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate?
The InChIKey is BULXTJRGTZQRMG-MWPIMPHESA-N. The full InChI is InChI=1S/C56H70N6O24/c1-27(63)77-25-43-51(81-31(5)67)53(83-33(7)69)49(79-29(3)65)41(85-43)19-37-13-9-35(10-14-37)17-39-55(75)59-21-45(71)58-24-48(74)62-40(56(76)60-22-46(72)57-23-47(73)61-39)18-36-11-15-38(16-12-36)20-42-50(80-30(4)66)54(84-34(8)70)52(82-32(6)68)44(86-42)26-78-28(2)64/h9-16,39-44,49-54H,17-26H2,1-8H3,(H,57,72)(H,58,71)(H,59,75)(H,60,76)(H,61,73)(H,62,74)/t39-,40-,41+,42+,43+,44+,49+,50+,51+,52+,53+,54?/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate has a molecular weight of 1211.19 g/mol, XLogP of -2.74, 18 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[[4-[[(2S,11S)-3,6,9,12,15,18-hexaoxo-11-[[4-[[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]phenyl]methyl]-1,4,7,10,13,16-hexazacyclooctadec-2-yl]methyl]phenyl]methyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10701541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).