[(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate

C56H84N4O29 — CID 176999997

IUPAC[(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](NCCCCCC(NC(=O)C(CCCCN[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)N[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C56H84N4O29/c1-26(61)39(19-15-14-17-21-57-54-50(84-36(11)71)47(81-33(8)68)44(78-30(5)65)41(87-54)23-75-27(2)62)59-53(74)40(60-56-52(86-38(13)73)49(83-35(10)70)46(80-32(7)67)43(89-56)25-77-29(4)64)20-16-18-22-58-55-51(85-37(12)72)48(82-34(9)69)45(79-31(6)66)42(88-55)24-76-28(3)63/h39-52,54-58,60H,14-25H2,1-13H3,(H,59,74)/t39?,40?,41?,42?,43?,44-,45-,46-,47?,48?,49?,50?,51?,52?,54+,55+,56+/m0/s1
InChIKeyBYPAYAUQMMBMCY-NCAWQOBUSA-N
MW1277.29 g/mol
LogP-0.82
Rot. Bonds33

About [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate

[(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate (PubChem CID 176999997) has the molecular formula C56H84N4O29 and a molecular weight of 1277.29 g/mol. Its IUPAC name is [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate
PubChem CID176999997
Molecular FormulaC56H84N4O29
Molecular Weight1277.29 g/mol
Exact Mass1276.52
IUPAC Name[(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](NCCCCCC(NC(=O)C(CCCCN[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)N[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C56H84N4O29/c1-26(61)39(19-15-14-17-21-57-54-50(84-36(11)71)47(81-33(8)68)44(78-30(5)65)41(87-54)23-75-27(2)62)59-53(74)40(60-56-52(86-38(13)73)49(83-35(10)70)46(80-32(7)67)43(89-56)25-77-29(4)64)20-16-18-22-58-55-51(85-37(12)72)48(82-34(9)69)45(79-31(6)66)42(88-55)24-76-28(3)63/h39-52,54-58,60H,14-25H2,1-13H3,(H,59,74)/t39?,40?,41?,42?,43?,44-,45-,46-,47?,48?,49?,50?,51?,52?,54+,55+,56+/m0/s1
InChIKeyBYPAYAUQMMBMCY-NCAWQOBUSA-N
XLogP-0.82
TPSA425.55 Ų
H-Bond Donors4
H-Bond Acceptors32
Rotatable Bonds33
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.29
LogP ≤ 5-0.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

(2S)-2-[[(2S)-2,6-bis[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoyl]amino]-6-[3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropanoylamino]hexanoic acid
CID 86738898
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(ethenylamino)oxan-2-yl]methyl acetate
CID 163814766
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(methoxycarbothioylamino)oxan-2-yl]methyl acetate
CID 15928189
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-oxo-3-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamoylamino]propanoyl]carbamoylamino]oxan-2-yl]methyl acetate
CID 102461635
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutanoylamino)oxan-2-yl]methyl acetate
CID 11396320
(2S)-2-amino-4-oxo-4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]butanoic acid
CID 54504694
methyl (2R,3S,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924446
methyl (2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-carboxylate
CID 100924435
[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(morpholine-4-carbothioylamino)oxan-2-yl]methyl acetate
CID 124924108

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate (CID 176999997) is [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](NCCCCCC(NC(=O)C(CCCCN[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)N[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(C)=O)C(OC(C)=O)C(OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate?
The InChIKey is BYPAYAUQMMBMCY-NCAWQOBUSA-N. The full InChI is InChI=1S/C56H84N4O29/c1-26(61)39(19-15-14-17-21-57-54-50(84-36(11)71)47(81-33(8)68)44(78-30(5)65)41(87-54)23-75-27(2)62)59-53(74)40(60-56-52(86-38(13)73)49(83-35(10)70)46(80-32(7)67)43(89-56)25-77-29(4)64)20-16-18-22-58-55-51(85-37(12)72)48(82-34(9)69)45(79-31(6)66)42(88-55)24-76-28(3)63/h39-52,54-58,60H,14-25H2,1-13H3,(H,59,74)/t39?,40?,41?,42?,43?,44-,45-,46-,47?,48?,49?,50?,51?,52?,54+,55+,56+/m0/s1.
What are the key properties of [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate?
[(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 1277.29 g/mol, XLogP of -0.82, 33 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,4,5-triacetyloxy-6-[[6-[2,6-bis[[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]hexanoylamino]-7-oxooctyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 176999997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).