(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid

C32H38N2O13 — CID 163119033

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(OC4(O)CCCCC4)c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@H]5CNCN5)[C@@H](O)[C@H]4O)cc3o2)cc1
InChIInChI=1S/C32H38N2O13/c1-43-18-7-5-16(6-8-18)20-11-19(35)23-21(44-20)12-22(26(24(23)36)47-31(41)9-3-2-4-10-31)45-30-25(37)27(38)32(42,28(46-30)29(39)40)13-17-14-33-15-34-17/h5-8,11-12,17,25,27-28,30,33-34,36-38,41-42H,2-4,9-10,13-15H2,1H3,(H,39,40)/t17-,25+,27-,28+,30+,32-/m0/s1
InChIKeyAVRVUQYZQICBGH-GQHUGARLSA-N
MW658.66 g/mol
LogP0.76
Rot. Bonds9

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid (PubChem CID 163119033) has the molecular formula C32H38N2O13 and a molecular weight of 658.66 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
PubChem CID163119033
Molecular FormulaC32H38N2O13
Molecular Weight658.66 g/mol
Exact Mass658.24
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
SMILESCOc1ccc(-c2cc(=O)c3c(O)c(OC4(O)CCCCC4)c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@H]5CNCN5)[C@@H](O)[C@H]4O)cc3o2)cc1
InChIInChI=1S/C32H38N2O13/c1-43-18-7-5-16(6-8-18)20-11-19(35)23-21(44-20)12-22(26(24(23)36)47-31(41)9-3-2-4-10-31)45-30-25(37)27(38)32(42,28(46-30)29(39)40)13-17-14-33-15-34-17/h5-8,11-12,17,25,27-28,30,33-34,36-38,41-42H,2-4,9-10,13-15H2,1H3,(H,39,40)/t17-,25+,27-,28+,30+,32-/m0/s1
InChIKeyAVRVUQYZQICBGH-GQHUGARLSA-N
XLogP0.76
TPSA229.64 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 50.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid 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

(2S,3S,4S,5R,6S)-6-[6-[(1R,3R)-3-benzyl-1-hydroxycyclohexyl]oxy-5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
CID 163117958
6-[2-[4-[1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[1-(3-hydroxyphenyl)cyclopentyl]oxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
CID 163150449
(2S,3S,4S,5R,6S)-6-[2-[4-[(1R,2S)-1-(5-amino-1H-pyrrol-2-yl)-1,3-dihydroxypropan-2-yl]oxyphenyl]-5-hydroxy-6-[(S)-hydroxy-(3-hydroxyphenyl)methoxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid
CID 163183282
6-[2-[4-[2-(5-amino-1H-pyrrol-2-yl)ethoxy]phenyl]-5-hydroxy-6-[(7-hydroxy-2,3,3a,4,5,6-hexahydro-1H-benzo[e]azulen-10b-yl)oxy]-4-oxochromen-7-yl]oxy-3,4,5-trihydroxy-3-(imidazolidin-4-ylmethyl)oxane-2-carboxylic acid
CID 163144087
3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-N-propan-2-yloxane-2-carboxamide
CID 166926994
methyl (3S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylate
CID 162343347
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440
(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxy-3-methoxyoxane-2-carboxylic acid
CID 162924415
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
2-[4-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-6,7-dimethoxychromen-4-one
CID 102147922
5-hydroxy-6,7-dimethoxy-2-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 154962907

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid (CID 163119033) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid is COc1ccc(-c2cc(=O)c3c(O)c(OC4(O)CCCCC4)c(O[C@@H]4O[C@H](C(=O)O)[C@](O)(C[C@H]5CNCN5)[C@@H](O)[C@H]4O)cc3o2)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?
The InChIKey is AVRVUQYZQICBGH-GQHUGARLSA-N. The full InChI is InChI=1S/C32H38N2O13/c1-43-18-7-5-16(6-8-18)20-11-19(35)23-21(44-20)12-22(26(24(23)36)47-31(41)9-3-2-4-10-31)45-30-25(37)27(38)32(42,28(46-30)29(39)40)13-17-14-33-15-34-17/h5-8,11-12,17,25,27-28,30,33-34,36-38,41-42H,2-4,9-10,13-15H2,1H3,(H,39,40)/t17-,25+,27-,28+,30+,32-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid has a molecular weight of 658.66 g/mol, XLogP of 0.76, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-6-(1-hydroxycyclohexyl)oxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy-3-[[(4S)-imidazolidin-4-yl]methyl]oxane-2-carboxylic acid is sourced from PubChem (CID 163119033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).