[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C60H84N2O36S2 — CID 10931316

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S/C(CCCCCC/C(=N/O)S[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)=N\O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C60H84N2O36S2/c1-25(63)79-21-39-45(83-29(5)67)49(85-31(7)69)53(89-35(11)73)57(93-39)97-47-41(23-81-27(3)65)95-59(55(91-37(13)75)51(47)87-33(9)71)99-43(61-77)19-17-15-16-18-20-44(62-78)100-60-56(92-38(14)76)52(88-34(10)72)48(42(96-60)24-82-28(4)66)98-58-54(90-36(12)74)50(86-32(8)70)46(84-30(6)68)40(94-58)22-80-26(2)64/h39-42,45-60,77-78H,15-24H2,1-14H3/b61-43-,62-44-/t39-,40-,41-,42-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+/m1/s1
InChIKeyMXQMFVMXAXKATD-IEAIGJOYSA-N
MW1473.44 g/mol
LogP1.61
Rot. Bonds31

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10931316) has the molecular formula C60H84N2O36S2 and a molecular weight of 1473.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID10931316
Molecular FormulaC60H84N2O36S2
Molecular Weight1473.44 g/mol
Exact Mass1472.42
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S/C(CCCCCC/C(=N/O)S[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)=N\O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C60H84N2O36S2/c1-25(63)79-21-39-45(83-29(5)67)49(85-31(7)69)53(89-35(11)73)57(93-39)97-47-41(23-81-27(3)65)95-59(55(91-37(13)75)51(47)87-33(9)71)99-43(61-77)19-17-15-16-18-20-44(62-78)100-60-56(92-38(14)76)52(88-34(10)72)48(42(96-60)24-82-28(4)66)98-58-54(90-36(12)74)50(86-32(8)70)46(84-30(6)68)40(94-58)22-80-26(2)64/h39-42,45-60,77-78H,15-24H2,1-14H3/b61-43-,62-44-/t39-,40-,41-,42-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+/m1/s1
InChIKeyMXQMFVMXAXKATD-IEAIGJOYSA-N
XLogP1.61
TPSA488.76 Ų
H-Bond Donors2
H-Bond Acceptors40
Rotatable Bonds31
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001473.44
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(Z)-N-hydroxy-C-(4-methylsulfinylbutyl)carbonimidoyl]sulfanyloxan-2-yl]methyl acetate
CID 71315830
[(3R,6R)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-ethylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 70889340
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-octadecylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10843411
[(2R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 21039540
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 54120661
[4,5-diacetyloxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 4202042
[(3R,4S)-4,5,6-triacetyloxy-3-[(2S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 70959983
[(2R,3R,4S,5S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 71752394
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101147891
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 170902589
[(3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 176624626
[(2R,5R)-4,5,6-triacetyloxy-3-[(4S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 134692375

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 10931316) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S/C(CCCCCC/C(=N/O)S[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)=N\O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is MXQMFVMXAXKATD-IEAIGJOYSA-N. The full InChI is InChI=1S/C60H84N2O36S2/c1-25(63)79-21-39-45(83-29(5)67)49(85-31(7)69)53(89-35(11)73)57(93-39)97-47-41(23-81-27(3)65)95-59(55(91-37(13)75)51(47)87-33(9)71)99-43(61-77)19-17-15-16-18-20-44(62-78)100-60-56(92-38(14)76)52(88-34(10)72)48(42(96-60)24-82-28(4)66)98-58-54(90-36(12)74)50(86-32(8)70)46(84-30(6)68)40(94-58)22-80-26(2)64/h39-42,45-60,77-78H,15-24H2,1-14H3/b61-43-,62-44-/t39-,40-,41-,42-,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,56-,57+,58+,59+,60+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1473.44 g/mol, XLogP of 1.61, 31 rotatable bonds, 2 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(Z)-C-[(7Z)-7-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]sulfanyl-7-hydroxyiminoheptyl]-N-hydroxycarbonimidoyl]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10931316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).