[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate

C50H69NO30 — CID 100998838

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](C)C(N[C@@H]4C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C50H69NO30/c1-19-36(51-33-15-32(16-65-20(2)52)37(69-23(5)55)42(72-26(8)58)38(33)70-24(6)56)41(71-25(7)57)45(75-29(11)61)49(68-19)80-40-35(18-67-22(4)54)79-50(47(77-31(13)63)44(40)74-28(10)60)81-39-34(17-66-21(3)53)78-48(64-14)46(76-30(12)62)43(39)73-27(9)59/h15,19,33-51H,16-18H2,1-14H3/t19-,33-,34-,35-,36?,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50+/m1/s1
InChIKeyDNBMTOIXVWZFEY-NJTQGTJFSA-N
MW1164.08 g/mol
LogP-1.06
Rot. Bonds22

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate (PubChem CID 100998838) has the molecular formula C50H69NO30 and a molecular weight of 1164.08 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
PubChem CID100998838
Molecular FormulaC50H69NO30
Molecular Weight1164.08 g/mol
Exact Mass1163.39
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](C)C(N[C@@H]4C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C50H69NO30/c1-19-36(51-33-15-32(16-65-20(2)52)37(69-23(5)55)42(72-26(8)58)38(33)70-24(6)56)41(71-25(7)57)45(75-29(11)61)49(68-19)80-40-35(18-67-22(4)54)79-50(47(77-31(13)63)44(40)74-28(10)60)81-39-34(17-66-21(3)53)78-48(64-14)46(76-30(12)62)43(39)73-27(9)59/h15,19,33-51H,16-18H2,1-14H3/t19-,33-,34-,35-,36?,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50+/m1/s1
InChIKeyDNBMTOIXVWZFEY-NJTQGTJFSA-N
XLogP-1.06
TPSA383.01 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds22
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.08
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 175628450
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-4-yl]oxy-5-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10819475
[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10055035
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101153463
[(2R,3R,4S,5R,6R)-4,6-diacetyloxy-3,5-bis[[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
CID 102464617
[(3S,4S,6R)-4,5-diacetyloxy-3-[(2S,4S,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5R)-3,4-diacetyloxy-6-(bromomethyl)-5-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
CID 58680353
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-methoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 162646051

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate (CID 100998838) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@@H]3O[C@H](C)C(N[C@@H]4C=C(COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate?
The InChIKey is DNBMTOIXVWZFEY-NJTQGTJFSA-N. The full InChI is InChI=1S/C50H69NO30/c1-19-36(51-33-15-32(16-65-20(2)52)37(69-23(5)55)42(72-26(8)58)38(33)70-24(6)56)41(71-25(7)57)45(75-29(11)61)49(68-19)80-40-35(18-67-22(4)54)79-50(47(77-31(13)63)44(40)74-28(10)60)81-39-34(17-66-21(3)53)78-48(64-14)46(76-30(12)62)43(39)73-27(9)59/h15,19,33-51H,16-18H2,1-14H3/t19-,33-,34-,35-,36?,37-,38+,39-,40-,41+,42+,43+,44+,45-,46-,47-,48-,49+,50+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate has a molecular weight of 1164.08 g/mol, XLogP of -1.06, 22 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 100998838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).