[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate

C47H50O26 — CID 52952637

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(-c4ccc(OC(C)=O)cc4)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34-35,39-40,42-47H,17-18H2,1-10H3/t34-,35-,39-,40-,42+,43+,44-,45-,46-,47+/m1/s1
InChIKeyNLVNWKWBXDAKIC-GHNQEIAISA-N
MW1030.89 g/mol
LogP2.23
Rot. Bonds17

About [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 52952637) has the molecular formula C47H50O26 and a molecular weight of 1030.89 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
PubChem CID52952637
Molecular FormulaC47H50O26
Molecular Weight1030.89 g/mol
Exact Mass1030.26
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(-c4ccc(OC(C)=O)cc4)oc3c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34-35,39-40,42-47H,17-18H2,1-10H3/t34-,35-,39-,40-,42+,43+,44-,45-,46-,47+/m1/s1
InChIKeyNLVNWKWBXDAKIC-GHNQEIAISA-N
XLogP2.23
TPSA330.13 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.89
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate (CID 52952637) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(OC(C)=O)c3c(=O)c(O[C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)c(-c4ccc(OC(C)=O)cc4)oc3c2)[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-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is NLVNWKWBXDAKIC-GHNQEIAISA-N. The full InChI is InChI=1S/C47H50O26/c1-19(48)59-17-34-39(63-23(5)52)42(65-25(7)54)44(67-27(9)56)46(71-34)69-31-15-32(62-22(4)51)36-33(16-31)70-38(29-11-13-30(14-12-29)61-21(3)50)41(37(36)58)73-47-45(68-28(10)57)43(66-26(8)55)40(64-24(6)53)35(72-47)18-60-20(2)49/h11-16,34-35,39-40,42-47H,17-18H2,1-10H3/t34-,35-,39-,40-,42+,43+,44-,45-,46-,47+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1030.89 g/mol, XLogP of 2.23, 17 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-acetyloxy-2-(4-acetyloxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 52952637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).