[(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

C55H62O30 — CID 44584474

IUPAC[(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)oc2c1
InChIInChI=1S/C55H62O30/c1-21-42(73-25(5)58)47(77-29(9)62)50(85-54-51(80-32(12)65)48(78-30(10)63)43(22(2)70-54)74-26(6)59)53(69-21)68-20-39-45(75-27(7)60)49(79-31(11)64)52(81-33(13)66)55(84-39)82-35-16-14-34(15-17-35)44-46(76-28(8)61)41(67)40-37(72-24(4)57)18-36(71-23(3)56)19-38(40)83-44/h14-19,21-22,39,42-43,45,47-55H,20H2,1-13H3/t21-,22-,39+,42-,43-,45-,47+,48+,49-,50+,51+,52+,53+,54-,55+/m0/s1
InChIKeyPIXQTGRCIQLCRK-CAALHEBVSA-N
MW1203.07 g/mol
LogP2.68
Rot. Bonds19

About [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (PubChem CID 44584474) has the molecular formula C55H62O30 and a molecular weight of 1203.07 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
PubChem CID44584474
Molecular FormulaC55H62O30
Molecular Weight1203.07 g/mol
Exact Mass1202.33
IUPAC Name[(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)oc2c1
InChIInChI=1S/C55H62O30/c1-21-42(73-25(5)58)47(77-29(9)62)50(85-54-51(80-32(12)65)48(78-30(10)63)43(22(2)70-54)74-26(6)59)53(69-21)68-20-39-45(75-27(7)60)49(79-31(11)64)52(81-33(13)66)55(84-39)82-35-16-14-34(15-17-35)44-46(76-28(8)61)41(67)40-37(72-24(4)57)18-36(71-23(3)56)19-38(40)83-44/h14-19,21-22,39,42-43,45,47-55H,20H2,1-13H3/t21-,22-,39+,42-,43-,45-,47+,48+,49-,50+,51+,52+,53+,54-,55+/m0/s1
InChIKeyPIXQTGRCIQLCRK-CAALHEBVSA-N
XLogP2.68
TPSA374.89 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.07
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate (CID 44584474) is [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc3)oc2c1.
What is the InChIKey of [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
The InChIKey is PIXQTGRCIQLCRK-CAALHEBVSA-N. The full InChI is InChI=1S/C55H62O30/c1-21-42(73-25(5)58)47(77-29(9)62)50(85-54-51(80-32(12)65)48(78-30(10)63)43(22(2)70-54)74-26(6)59)53(69-21)68-20-39-45(75-27(7)60)49(79-31(11)64)52(81-33(13)66)55(84-39)82-35-16-14-34(15-17-35)44-46(76-28(8)61)41(67)40-37(72-24(4)57)18-36(71-23(3)56)19-38(40)83-44/h14-19,21-22,39,42-43,45,47-55H,20H2,1-13H3/t21-,22-,39+,42-,43-,45-,47+,48+,49-,50+,51+,52+,53+,54-,55+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate has a molecular weight of 1203.07 g/mol, XLogP of 2.68, 19 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-4-acetyloxy-2-methyl-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-(3,5,7-triacetyloxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methoxy]oxan-3-yl] acetate is sourced from PubChem (CID 44584474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).