(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

C30H34O17 — CID 163028543

IUPAC(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
SMILESCOc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c3o2)ccc1O
InChIInChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)44-11-17-21(36)23(38)24(39)29(46-17)47-28-26(42-3)22(37)20-14(32)8-15(45-25(20)27(28)43-4)12-5-6-13(31)16(7-12)41-2/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/t17-,21+,23-,24-,29+,30+/m1/s1
InChIKeyLUQOLUANLDJUSM-LOWYOJFWSA-N
MW666.59 g/mol
LogP0.24
Rot. Bonds12

About (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

(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 (PubChem CID 163028543) has the molecular formula C30H34O17 and a molecular weight of 666.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163028543
Molecular FormulaC30H34O17
Molecular Weight666.59 g/mol
Exact Mass666.18
IUPAC Name(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
SMILESCOc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c3o2)ccc1O
InChIInChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)44-11-17-21(36)23(38)24(39)29(46-17)47-28-26(42-3)22(37)20-14(32)8-15(45-25(20)27(28)43-4)12-5-6-13(31)16(7-12)41-2/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/t17-,21+,23-,24-,29+,30+/m1/s1
InChIKeyLUQOLUANLDJUSM-LOWYOJFWSA-N
XLogP0.24
TPSA261.34 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 50.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
[(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)-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
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
[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
3-[[(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-oxopropanoic acid
CID 163040327
(3S)-5-[[(2R,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-8-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 71665645
(3R)-5-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-4-oxochromen-3-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 122198193
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 73157763

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](COC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@@H](O)[C@H]4O)c(OC)c3o2)ccc1O.
What is the InChIKey of (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?
The InChIKey is LUQOLUANLDJUSM-LOWYOJFWSA-N. The full InChI is InChI=1S/C30H34O17/c1-30(40,9-18(33)34)10-19(35)44-11-17-21(36)23(38)24(39)29(46-17)47-28-26(42-3)22(37)20-14(32)8-15(45-25(20)27(28)43-4)12-5-6-13(31)16(7-12)41-2/h5-8,17,21,23-24,29,31,36-40H,9-11H2,1-4H3,(H,33,34)/t17-,21+,23-,24-,29+,30+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.59 g/mol, XLogP of 0.24, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163028543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).