[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate

C43H49NO24 — CID 99737113

IUPAC[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c(C(=O)CCc3ccc([N+](=O)[O-])cc3)c(O[C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C43H49NO24/c1-19(45)57-17-33-36(59-21(3)47)38(61-23(5)49)40(63-25(7)51)42(67-33)65-29-15-31(54)35(30(53)14-11-27-9-12-28(13-10-27)44(55)56)32(16-29)66-43-41(64-26(8)52)39(62-24(6)50)37(60-22(4)48)34(68-43)18-58-20(2)46/h9-10,12-13,15-16,33-34,36-43,54H,11,14,17-18H2,1-8H3/t33-,34-,36+,37+,38-,39-,40+,41+,42-,43-/m0/s1
InChIKeyBYPCJAYLBYZCFS-GFQPPTKOSA-N
MW963.85 g/mol
LogP2.04
Rot. Bonds19

About [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate (PubChem CID 99737113) has the molecular formula C43H49NO24 and a molecular weight of 963.85 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
PubChem CID99737113
Molecular FormulaC43H49NO24
Molecular Weight963.85 g/mol
Exact Mass963.26
IUPAC Name[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c(C(=O)CCc3ccc([N+](=O)[O-])cc3)c(O[C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C43H49NO24/c1-19(45)57-17-33-36(59-21(3)47)38(61-23(5)49)40(63-25(7)51)42(67-33)65-29-15-31(54)35(30(53)14-11-27-9-12-28(13-10-27)44(55)56)32(16-29)66-43-41(64-26(8)52)39(62-24(6)50)37(60-22(4)48)34(68-43)18-58-20(2)46/h9-10,12-13,15-16,33-34,36-43,54H,11,14,17-18H2,1-8H3/t33-,34-,36+,37+,38-,39-,40+,41+,42-,43-/m0/s1
InChIKeyBYPCJAYLBYZCFS-GFQPPTKOSA-N
XLogP2.04
TPSA327.76 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.85
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 99737115
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-[(2R,3S,4S,5R,6S)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 101336201
[4,5-diacetyloxy-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-[4,5-diacetyloxy-2-(acetyloxymethyl)-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl]oxy-3-[3,4-diacetyloxy-6-(acetyloxymethyl)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 14299941
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10628919
[(3R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 131700695
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 171337357
[(2R,3R,4S,5R,6S)-6-(2-acetyl-3-hydroxy-5-methoxyphenoxy)-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 10744326
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(4-nitrobenzoyl)phenoxy]oxan-2-yl]methyl acetate
CID 10099597
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
CID 130452325

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate (CID 99737113) is [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c(C(=O)CCc3ccc([N+](=O)[O-])cc3)c(O[C@H]3O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate?
The InChIKey is BYPCJAYLBYZCFS-GFQPPTKOSA-N. The full InChI is InChI=1S/C43H49NO24/c1-19(45)57-17-33-36(59-21(3)47)38(61-23(5)49)40(63-25(7)51)42(67-33)65-29-15-31(54)35(30(53)14-11-27-9-12-28(13-10-27)44(55)56)32(16-29)66-43-41(64-26(8)52)39(62-24(6)50)37(60-22(4)48)34(68-43)18-58-20(2)46/h9-10,12-13,15-16,33-34,36-43,54H,11,14,17-18H2,1-8H3/t33-,34-,36+,37+,38-,39-,40+,41+,42-,43-/m0/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate?
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate has a molecular weight of 963.85 g/mol, XLogP of 2.04, 19 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hydroxy-4-[3-(4-nitrophenyl)propanoyl]-5-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 99737113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).