(2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C31H38NO14+ — CID 102128787

IUPAC(2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1-3
InChIInChI=1S/C31H38NO14/c1-41-18-4-3-13-7-17-15-9-20(44-31-28(40)26(38)24(36)22(12-34)46-31)19(43-30-27(39)25(37)23(35)21(11-33)45-30)8-14(15)5-6-32(17)10-16(13)29(18)42-2/h3-4,7-10,21-28,30-31,33-40H,5-6,11-12H2,1-2H3/q+1/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKeyZQMNVJILQUUCFL-LWXMCBIJSA-N
MW648.64 g/mol
LogP-2.28
Rot. Bonds8

About (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102128787) has the molecular formula C31H38NO14+ and a molecular weight of 648.64 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102128787
Molecular FormulaC31H38NO14+
Molecular Weight648.64 g/mol
Exact Mass648.23
IUPAC Name(2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1ccc2cc3[n+](cc2c1OC)CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1-3
InChIInChI=1S/C31H38NO14/c1-41-18-4-3-13-7-17-15-9-20(44-31-28(40)26(38)24(36)22(12-34)46-31)19(43-30-27(39)25(37)23(35)21(11-33)45-30)8-14(15)5-6-32(17)10-16(13)29(18)42-2/h3-4,7-10,21-28,30-31,33-40H,5-6,11-12H2,1-2H3/q+1/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
InChIKeyZQMNVJILQUUCFL-LWXMCBIJSA-N
XLogP-2.28
TPSA221.10 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 5-2.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]oxane-3,4,5-triol
CID 102128788
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride
CID 19353577
2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol
CID 166038519
3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propan-1-ol
CID 166038549
(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
CID 102128784
2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 71453339
bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate
CID 91864429
2,3,9-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-10-ol
CID 3083983
1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol
CID 166038485
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene
CID 90118391
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;hydrobromide
CID 146171767
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaene;1,3,6,7-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
CID 75306192

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102128787) is (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1-3.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZQMNVJILQUUCFL-LWXMCBIJSA-N. The full InChI is InChI=1S/C31H38NO14/c1-41-18-4-3-13-7-17-15-9-20(44-31-28(40)26(38)24(36)22(12-34)46-31)19(43-30-27(39)25(37)23(35)21(11-33)45-30)8-14(15)5-6-32(17)10-16(13)29(18)42-2/h3-4,7-10,21-28,30-31,33-40H,5-6,11-12H2,1-2H3/q+1/t21-,22-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 648.64 g/mol, XLogP of -2.28, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[9,10-dimethoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102128787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).