(2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C26H31NO13 — CID 162835674

IUPAC(2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1c(OCNC[C@H](C)O)ccc2c1O[C@@H]1c3ccc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21
InChIInChI=1S/C26H31NO13/c1-10(28)8-27-9-36-14-6-5-13-16-20(39-21(13)22(14)35-2)12-4-3-11(7-15(12)38-25(16)34)37-26-19(31)17(29)18(30)23(40-26)24(32)33/h3-7,10,16-20,23,25-31,34H,8-9H2,1-2H3,(H,32,33)/t10-,16-,17-,18-,19+,20+,23-,25-,26-/m0/s1
InChIKeyXPLKNJXZOTXZDJ-CTZGSHJBSA-N
MW565.53 g/mol
LogP-0.80
Rot. Bonds9

About (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 162835674) has the molecular formula C26H31NO13 and a molecular weight of 565.53 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID162835674
Molecular FormulaC26H31NO13
Molecular Weight565.53 g/mol
Exact Mass565.18
IUPAC Name(2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOc1c(OCNC[C@H](C)O)ccc2c1O[C@@H]1c3ccc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21
InChIInChI=1S/C26H31NO13/c1-10(28)8-27-9-36-14-6-5-13-16-20(39-21(13)22(14)35-2)12-4-3-11(7-15(12)38-25(16)34)37-26-19(31)17(29)18(30)23(40-26)24(32)33/h3-7,10,16-20,23,25-31,34H,8-9H2,1-2H3,(H,32,33)/t10-,16-,17-,18-,19+,20+,23-,25-,26-/m0/s1
InChIKeyXPLKNJXZOTXZDJ-CTZGSHJBSA-N
XLogP-0.80
TPSA205.86 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.53
LogP ≤ 5-0.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

3,4,5-trihydroxy-6-[[6-hydroxy-9-[(2-hydroxypropylamino)methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid
CID 162835673
(2S,3S,4S,5R,6R)-6-[[(6aR,11aS)-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163095693
3,4,5-trihydroxy-6-[[6-hydroxy-1-(3-hydroxyphenyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]oxane-2-carboxylic acid
CID 162834503
(2S,3S,4S,5R,6R)-6-[[(6aR,11aS)-7-(2-hydroxyethyl)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162827949
(2S,3S,4S,5R,6S)-6-[[(6aR,11aR)-9,10-dimethoxy-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162837164
6-[(9,10-dimethoxy-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162837162
(2R,3S,4R,5R,6S)-2-[[(6aS,11aS)-9,10-dimethoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124915475
(2S,3S,4S,5R,6S)-6-[2,6-dimethoxy-3-[(3S)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-3-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163023777
(2S,3S,4S,5R,6S)-6-[[(6aR,11aR)-7-(2-hydroxyethyl)-10-methoxy-9-[(3-methylbutylamino)methoxy]-1-phenyl-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162827737
3-[(1R)-1-[(2S,3S,4S,5R,6R)-6-[(6aS,11aS)-9,10-dimethoxyspiro[6a,11a-dihydro-[1]benzofuro[3,2-c]chromene-6,1'-cyclohexane]-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-2,2-diaminoethoxy]-3-oxopropanoic acid
CID 162870616
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[4-(2-methylpropyl)phenoxy]oxane-2-carboxylic acid
CID 172505871
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-5-[(2S,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]phenoxy]oxane-2-carboxylic acid
CID 90381478

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 162835674) is (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COc1c(OCNC[C@H](C)O)ccc2c1O[C@@H]1c3ccc(O[C@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3O[C@H](O)[C@@H]21.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XPLKNJXZOTXZDJ-CTZGSHJBSA-N. The full InChI is InChI=1S/C26H31NO13/c1-10(28)8-27-9-36-14-6-5-13-16-20(39-21(13)22(14)35-2)12-4-3-11(7-15(12)38-25(16)34)37-26-19(31)17(29)18(30)23(40-26)24(32)33/h3-7,10,16-20,23,25-31,34H,8-9H2,1-2H3,(H,32,33)/t10-,16-,17-,18-,19+,20+,23-,25-,26-/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 565.53 g/mol, XLogP of -0.80, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[[(6S,6aS,11aS)-6-hydroxy-9-[[[(2S)-2-hydroxypropyl]amino]methoxy]-10-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162835674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).