3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

C40H45N2O12+ — CID 163117563

IUPAC3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C(C)(C)O2
InChIInChI=1S/C40H44N2O12/c1-5-29-25-10-11-41-28(25)17-42(29)34-36-22(13-27-31(46)12-20(2)52-37(27)34)14-33(39(3,4)53-36)54-51-19-40(50,38(49)35(48)32(47)18-43)16-21-6-9-30(45)24-8-7-23(44)15-26(21)24/h6-13,15,17,29,32-33,35,38,43-45,47-50H,5,14,16,18-19H2,1-4H3/p+1
InChIKeyAIYUJOOLLFXCMQ-UHFFFAOYSA-O
MW745.80 g/mol
LogP1.91
Rot. Bonds12

About 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one

3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163117563) has the molecular formula C40H45N2O12+ and a molecular weight of 745.80 g/mol. Its IUPAC name is 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163117563
Molecular FormulaC40H45N2O12+
Molecular Weight745.80 g/mol
Exact Mass745.30
IUPAC Name3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C(C)(C)O2
InChIInChI=1S/C40H44N2O12/c1-5-29-25-10-11-41-28(25)17-42(29)34-36-22(13-27-31(46)12-20(2)52-37(27)34)14-33(39(3,4)53-36)54-51-19-40(50,38(49)35(48)32(47)18-43)16-21-6-9-30(45)24-8-7-23(44)15-26(21)24/h6-13,15,17,29,32-33,35,38,43-45,47-50H,5,14,16,18-19H2,1-4H3/p+1
InChIKeyAIYUJOOLLFXCMQ-UHFFFAOYSA-O
XLogP1.91
TPSA216.31 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.80
LogP ≤ 51.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163117563) is 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one is CCC1C2=CC=NC2=C[NH+]1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)c3ccc(O)cc13)C(O)C(O)C(O)CO)C(C)(C)O2.
What is the InChIKey of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is AIYUJOOLLFXCMQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H44N2O12/c1-5-29-25-10-11-41-28(25)17-42(29)34-36-22(13-27-31(46)12-20(2)52-37(27)34)14-33(39(3,4)53-36)54-51-19-40(50,38(49)35(48)32(47)18-43)16-21-6-9-30(45)24-8-7-23(44)15-26(21)24/h6-13,15,17,29,32-33,35,38,43-45,47-50H,5,14,16,18-19H2,1-4H3/p+1.
What are the key properties of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one?
3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 745.80 g/mol, XLogP of 1.91, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(4-ethyl-4,5-dihydropyrrolo[2,3-c]pyrrol-5-ium-5-yl)-2,2,8-trimethyl-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163117563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).