(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

C32H35NO12 — CID 163095693

IUPAC(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
SMILESCOc1c(OCNC[C@H](C)O)ccc2c1O[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/C32H35NO12/c1-15(34)12-33-14-42-21-9-8-18-20-13-41-22-11-17(43-32-26(37)24(35)25(36)30(45-32)31(38)39)10-19(16-6-4-3-5-7-16)23(22)27(20)44-28(18)29(21)40-2/h3-11,15,20,24-27,30,32-37H,12-14H2,1-2H3,(H,38,39)/t15-,20-,24-,25-,26+,27-,30-,32-/m0/s1
InChIKeyHEORCCHIXMVOJP-UEPBIVORSA-N
MW625.63 g/mol
LogP1.55
Rot. Bonds10

About (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

(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 (PubChem CID 163095693) has the molecular formula C32H35NO12 and a molecular weight of 625.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163095693
Molecular FormulaC32H35NO12
Molecular Weight625.63 g/mol
Exact Mass625.22
IUPAC Name(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
SMILESCOc1c(OCNC[C@H](C)O)ccc2c1O[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/C32H35NO12/c1-15(34)12-33-14-42-21-9-8-18-20-13-41-22-11-17(43-32-26(37)24(35)25(36)30(45-32)31(38)39)10-19(16-6-4-3-5-7-16)23(22)27(20)44-28(18)29(21)40-2/h3-11,15,20,24-27,30,32-37H,12-14H2,1-2H3,(H,38,39)/t15-,20-,24-,25-,26+,27-,30-,32-/m0/s1
InChIKeyHEORCCHIXMVOJP-UEPBIVORSA-N
XLogP1.55
TPSA185.63 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 51.55
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,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 with MolForge

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Related Compounds

(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,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
3,4,5-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
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
(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
6-(7,8-dimethoxy-2-oxo-4-phenylchromen-6-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115190
3-[[6-[[9,10-dimethoxy-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 163178950
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
3-[[(2R,3S,4S,5R,6R)-6-[[(6aR,11aS)-10-(2-hydroxyethoxy)-9-methoxy-1-(6H-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 163164652

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c(OCNC[C@H](C)O)ccc2c1O[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,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?
The InChIKey is HEORCCHIXMVOJP-UEPBIVORSA-N. The full InChI is InChI=1S/C32H35NO12/c1-15(34)12-33-14-42-21-9-8-18-20-13-41-22-11-17(43-32-26(37)24(35)25(36)30(45-32)31(38)39)10-19(16-6-4-3-5-7-16)23(22)27(20)44-28(18)29(21)40-2/h3-11,15,20,24-27,30,32-37H,12-14H2,1-2H3,(H,38,39)/t15-,20-,24-,25-,26+,27-,30-,32-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 625.63 g/mol, XLogP of 1.55, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163095693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).