bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate

C54H58O29 — CID 162950444

IUPACbis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
SMILESCOc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1O[C@@H]1O[C@@H](COC(=O)CC(C)(O)CC(=O)OC[C@@H]2O[C@@H](Oc3ccc(-c4cc(=O)c5c(O)c(OC)c(O)c(OC)c5o4)cc3OC)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H58O29/c1-54(69,16-32(57)76-18-30-36(59)40(63)42(65)52(82-30)80-24-10-8-20(12-28(24)70-2)26-14-22(55)34-38(61)48(72-4)44(67)50(74-6)46(34)78-26)17-33(58)77-19-31-37(60)41(64)43(66)53(83-31)81-25-11-9-21(13-29(25)71-3)27-15-23(56)35-39(62)49(73-5)45(68)51(75-7)47(35)79-27/h8-15,30-31,36-37,40-43,52-53,59-69H,16-19H2,1-7H3/t30-,31-,36-,37-,40-,41-,42-,43-,52+,53+/m0/s1
InChIKeyKQMPWSFGIXCJBS-KUSOTBAOSA-N
MW1171.03 g/mol
LogP0.80
Rot. Bonds20

About bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate

bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate (PubChem CID 162950444) has the molecular formula C54H58O29 and a molecular weight of 1171.03 g/mol. Its IUPAC name is bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate.

Molecular Properties

Compound Namebis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
PubChem CID162950444
Molecular FormulaC54H58O29
Molecular Weight1171.03 g/mol
Exact Mass1170.31
IUPAC Namebis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate
SMILESCOc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1O[C@@H]1O[C@@H](COC(=O)CC(C)(O)CC(=O)OC[C@@H]2O[C@@H](Oc3ccc(-c4cc(=O)c5c(O)c(OC)c(O)c(OC)c5o4)cc3OC)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C54H58O29/c1-54(69,16-32(57)76-18-30-36(59)40(63)42(65)52(82-30)80-24-10-8-20(12-28(24)70-2)26-14-22(55)34-38(61)48(72-4)44(67)50(74-6)46(34)78-26)17-33(58)77-19-31-37(60)41(64)43(66)53(83-31)81-25-11-9-21(13-29(25)71-3)27-15-23(56)35-39(62)49(73-5)45(68)51(75-7)47(35)79-27/h8-15,30-31,36-37,40-43,52-53,59-69H,16-19H2,1-7H3/t30-,31-,36-,37-,40-,41-,42-,43-,52+,53+/m0/s1
InChIKeyKQMPWSFGIXCJBS-KUSOTBAOSA-N
XLogP0.80
TPSA427.85 Ų
H-Bond Donors11
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001171.03
LogP ≤ 50.80
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1029

Analyze bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate 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

(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 163028543
[(2R,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,8-dimethoxy-4-oxochromen-5-yl]oxyoxan-2-yl]methyl acetate
CID 163188145
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
CID 162906161
3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(5-hydroxy-6,8-dimethyl-4-oxo-2-phenylchromen-7-yl)oxyoxan-2-yl]methoxy]pentanoic acid
CID 74977423
(3S)-5-[[(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163057190
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-8-methoxy-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 162855553
(3S)-5-[[(2S,3S,4S,5R,6S)-6-[2,3-dihydroxy-5-[5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 163105209
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 4-hydroxybenzoate
CID 162990931
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157763
3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methoxy-4-methoxycarbonylphenoxy)oxan-2-yl]methoxy]pentanoic acid
CID 75984199
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-8-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163018340
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 46928319

Frequently Asked Questions

What is the IUPAC name of bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate?
The IUPAC name of bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate (CID 162950444) is bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate.
What is the SMILES notation for bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate?
The canonical SMILES for bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate is COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)ccc1O[C@@H]1O[C@@H](COC(=O)CC(C)(O)CC(=O)OC[C@@H]2O[C@@H](Oc3ccc(-c4cc(=O)c5c(O)c(OC)c(O)c(OC)c5o4)cc3OC)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate?
The InChIKey is KQMPWSFGIXCJBS-KUSOTBAOSA-N. The full InChI is InChI=1S/C54H58O29/c1-54(69,16-32(57)76-18-30-36(59)40(63)42(65)52(82-30)80-24-10-8-20(12-28(24)70-2)26-14-22(55)34-38(61)48(72-4)44(67)50(74-6)46(34)78-26)17-33(58)77-19-31-37(60)41(64)43(66)53(83-31)81-25-11-9-21(13-29(25)71-3)27-15-23(56)35-39(62)49(73-5)45(68)51(75-7)47(35)79-27/h8-15,30-31,36-37,40-43,52-53,59-69H,16-19H2,1-7H3/t30-,31-,36-,37-,40-,41-,42-,43-,52+,53+/m0/s1.
What are the key properties of bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate?
bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate has a molecular weight of 1171.03 g/mol, XLogP of 0.80, 20 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2S,3R,4S,5S,6S)-6-[4-(5,7-dihydroxy-6,8-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl] 3-hydroxy-3-methylpentanedioate is sourced from PubChem (CID 162950444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).