7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

C42H56O24 — CID 163019013

IUPAC7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)c(OC)c(OC)c3c2=O)cc1
InChIInChI=1S/C42H56O24/c1-14-24(43)29(48)32(51)39(61-14)59-12-21-27(46)31(50)34(53)41(64-21)66-38-28(47)22(13-60-40-33(52)30(49)25(44)15(2)62-40)65-42(35(38)54)63-20-10-19-23(37(57-5)36(20)56-4)26(45)18(11-58-19)16-6-8-17(55-3)9-7-16/h6-11,14-15,21-22,24-25,27-35,38-44,46-54H,12-13H2,1-5H3/t14-,15-,21+,22-,24-,25-,27+,28-,29+,30+,31-,32+,33+,34+,35-,38+,39+,40+,41-,42-/m0/s1
InChIKeyQEKIVVXNXGCBKQ-IWRGFGETSA-N
MW944.89 g/mol
LogP-3.81
Rot. Bonds14

About 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one

7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one (PubChem CID 163019013) has the molecular formula C42H56O24 and a molecular weight of 944.89 g/mol. Its IUPAC name is 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one.

Molecular Properties

Compound Name7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
PubChem CID163019013
Molecular FormulaC42H56O24
Molecular Weight944.89 g/mol
Exact Mass944.32
IUPAC Name7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
SMILESCOc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)c(OC)c(OC)c3c2=O)cc1
InChIInChI=1S/C42H56O24/c1-14-24(43)29(48)32(51)39(61-14)59-12-21-27(46)31(50)34(53)41(64-21)66-38-28(47)22(13-60-40-33(52)30(49)25(44)15(2)62-40)65-42(35(38)54)63-20-10-19-23(37(57-5)36(20)56-4)26(45)18(11-58-19)16-6-8-17(55-3)9-7-16/h6-11,14-15,21-22,24-25,27-35,38-44,46-54H,12-13H2,1-5H3/t14-,15-,21+,22-,24-,25-,27+,28-,29+,30+,31-,32+,33+,34+,35-,38+,39+,40+,41-,42-/m0/s1
InChIKeyQEKIVVXNXGCBKQ-IWRGFGETSA-N
XLogP-3.81
TPSA354.27 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.89
LogP ≤ 5-3.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Analyze 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one with MolForge

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Related Compounds

6-methoxy-3-(4-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162891221
5-hydroxy-6-methoxy-3-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 154828490
5-hydroxy-3-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163095603
3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162897033
8-methoxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162949912
8-methoxy-3-(4-methoxyphenyl)-7-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162949911
5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162905363
5-hydroxy-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
CID 102277920
8-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 162911581
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 163024871
5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-7-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 138107405
9-methoxy-7-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
CID 162928285

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one?
The IUPAC name of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one (CID 163019013) is 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one.
What is the SMILES notation for 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one?
The canonical SMILES for 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one is COc1ccc(-c2coc3cc(O[C@H]4O[C@@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4O)c(OC)c(OC)c3c2=O)cc1.
What is the InChIKey of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one?
The InChIKey is QEKIVVXNXGCBKQ-IWRGFGETSA-N. The full InChI is InChI=1S/C42H56O24/c1-14-24(43)29(48)32(51)39(61-14)59-12-21-27(46)31(50)34(53)41(64-21)66-38-28(47)22(13-60-40-33(52)30(49)25(44)15(2)62-40)65-42(35(38)54)63-20-10-19-23(37(57-5)36(20)56-4)26(45)18(11-58-19)16-6-8-17(55-3)9-7-16/h6-11,14-15,21-22,24-25,27-35,38-44,46-54H,12-13H2,1-5H3/t14-,15-,21+,22-,24-,25-,27+,28-,29+,30+,31-,32+,33+,34+,35-,38+,39+,40+,41-,42-/m0/s1.
What are the key properties of 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one?
7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one has a molecular weight of 944.89 g/mol, XLogP of -3.81, 14 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5,6-dimethoxy-3-(4-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 163019013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).