[(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate

C29H32O17 — CID 163104719

IUPAC[(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OC(C)=O)[C@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C29H32O17/c1-10(30)43-27-20(35)15(34)8-41-29(27)42-9-18-21(36)23(38)24(39)28(45-18)46-26-22(37)19-14(33)6-12(31)7-17(19)44-25(26)11-3-4-13(32)16(5-11)40-2/h3-7,15,18,20-21,23-24,27-29,31-36,38-39H,8-9H2,1-2H3/t15-,18-,20+,21+,23+,24-,27+,28+,29+/m1/s1
InChIKeyKKIIPZWECKIZLK-CZAWSVLESA-N
MW652.56 g/mol
LogP-1.20
Rot. Bonds8

About [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate

[(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 163104719) has the molecular formula C29H32O17 and a molecular weight of 652.56 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID163104719
Molecular FormulaC29H32O17
Molecular Weight652.56 g/mol
Exact Mass652.16
IUPAC Name[(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OC(C)=O)[C@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C29H32O17/c1-10(30)43-27-20(35)15(34)8-41-29(27)42-9-18-21(36)23(38)24(39)28(45-18)46-26-22(37)19-14(33)6-12(31)7-17(19)44-25(26)11-3-4-13(32)16(5-11)40-2/h3-7,15,18,20-21,23-24,27-29,31-36,38-39H,8-9H2,1-2H3/t15-,18-,20+,21+,23+,24-,27+,28+,29+/m1/s1
InChIKeyKKIIPZWECKIZLK-CZAWSVLESA-N
XLogP-1.20
TPSA264.50 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 5-1.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Analyze [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] acetate
CID 74978275
[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-[[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] acetate
CID 162887065
3-[6-[[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 74978251
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 99668048
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(3R,5S)-3,4,5-trihydroxy-6-[[(3R,4R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 172885191
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 124708098
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 44584495
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CID 162907238
3-[6-[(3,5-dihydroxy-6-methyloxan-2-yl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
CID 123188596
[(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162877754
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
CID 45359554
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methyl acetate
CID 162933347

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 163104719) is [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3OC(C)=O)[C@H](O)[C@H](O)[C@H]2O)ccc1O.
What is the InChIKey of [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is KKIIPZWECKIZLK-CZAWSVLESA-N. The full InChI is InChI=1S/C29H32O17/c1-10(30)43-27-20(35)15(34)8-41-29(27)42-9-18-21(36)23(38)24(39)28(45-18)46-26-22(37)19-14(33)6-12(31)7-17(19)44-25(26)11-3-4-13(32)16(5-11)40-2/h3-7,15,18,20-21,23-24,27-29,31-36,38-39H,8-9H2,1-2H3/t15-,18-,20+,21+,23+,24-,27+,28+,29+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate?
[(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 652.56 g/mol, XLogP of -1.20, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-2-[[(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 163104719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).