(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

C36H43NO12 — CID 162827737

IUPAC(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
SMILESCOc1c(OCNCCC(C)C)cc(CCO)c2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21
InChIInChI=1S/C36H43NO12/c1-18(2)9-11-37-17-46-25-13-20(10-12-38)26-23-16-45-24-15-21(47-36-30(41)28(39)29(40)34(49-36)35(42)43)14-22(19-7-5-4-6-8-19)27(24)31(23)48-33(26)32(25)44-3/h4-8,13-15,18,23,28-31,34,36-41H,9-12,16-17H2,1-3H3,(H,42,43)/t23-,28-,29-,30+,31+,34-,36+/m0/s1
InChIKeyVJENDBJBVVHZRO-NNILIPDFSA-N
MW681.74 g/mol
LogP2.75
Rot. Bonds13

About (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

(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 (PubChem CID 162827737) has the molecular formula C36H43NO12 and a molecular weight of 681.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162827737
Molecular FormulaC36H43NO12
Molecular Weight681.74 g/mol
Exact Mass681.28
IUPAC Name(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
SMILESCOc1c(OCNCCC(C)C)cc(CCO)c2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21
InChIInChI=1S/C36H43NO12/c1-18(2)9-11-37-17-46-25-13-20(10-12-38)26-23-16-45-24-15-21(47-36-30(41)28(39)29(40)34(49-36)35(42)43)14-22(19-7-5-4-6-8-19)27(24)31(23)48-33(26)32(25)44-3/h4-8,13-15,18,23,28-31,34,36-41H,9-12,16-17H2,1-3H3,(H,42,43)/t23-,28-,29-,30+,31+,34-,36+/m0/s1
InChIKeyVJENDBJBVVHZRO-NNILIPDFSA-N
XLogP2.75
TPSA185.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.74
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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,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 with MolForge

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Related Compounds

(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
(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
(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
(2R,2'S,3'S,4'S,5'R,10R,17S)-3',4',5'-trihydroxy-8-(2-hydroxyethyl)-5,6-dimethoxy-21-phenylspiro[3,12,18-trioxa-15-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),20-hexaene-17,6'-oxane]-2'-carboxylic acid
CID 162840859
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
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-[[(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
6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115190
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
(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
3-[[(2R,3S,4S,5R,6S)-6-[[(6aR,11aR)-10-(2-hydroxyethoxy)-9-methoxy-1-(4H-pyrrolo[3,4-b]pyrrol-5-ylmethyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
CID 163167385

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(OCNCCC(C)C)cc(CCO)c2c1O[C@H]1c3c(cc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3-c3ccccc3)OC[C@@H]21.
What is the InChIKey of (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?
The InChIKey is VJENDBJBVVHZRO-NNILIPDFSA-N. The full InChI is InChI=1S/C36H43NO12/c1-18(2)9-11-37-17-46-25-13-20(10-12-38)26-23-16-45-24-15-21(47-36-30(41)28(39)29(40)34(49-36)35(42)43)14-22(19-7-5-4-6-8-19)27(24)31(23)48-33(26)32(25)44-3/h4-8,13-15,18,23,28-31,34,36-41H,9-12,16-17H2,1-3H3,(H,42,43)/t23-,28-,29-,30+,31+,34-,36+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 681.74 g/mol, XLogP of 2.75, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162827737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).