3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

C40H45N3O12 — CID 163123410

About 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163123410) has the molecular formula C40H45N3O12 and a molecular weight of 759.81 g/mol. Its IUPAC name is 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

• Compound Name: 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
• PubChem CID: 163123410
• Molecular Formula: C40H45N3O12
• Molecular Weight: 759.81 g/mol
• Exact Mass: 759.30
• IUPAC Name: 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
• SMILES: CNCCC1(C)Oc2c(cc3c(=O)cc(C)oc3c2-n2cc3cc[nH]c3c2)CC1OOCC(O)(Cc1ccc(O)c2ccc(O)cc12)C(O)C(O)C(O)CO
• InChI: InChI=1S/C40H45N3O12/c1-21-12-31(47)28-13-24-14-33(39(2,9-11-41-3)54-36(24)34(37(28)53-21)43-17-23-8-10-42-29(23)18-43)55-52-20-40(51,38(50)35(49)32(48)19-44)16-22-4-7-30(46)26-6-5-25(45)15-27(22)26/h4-8,10,12-13,15,17-18,32-33,35,38,41-42,44-46,48-51H,9,11,14,16,19-20H2,1-3H3
• InChIKey: CIJSXSQZZLPIRN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 232.26 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	759.81
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-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-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163123410) is 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-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-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-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-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is CNCCC1(C)Oc2c(cc3c(=O)cc(C)oc3c2-n2cc3cc[nH]c3c2)CC1OOCC(O)(Cc1ccc(O)c2ccc(O)cc12)C(O)C(O)C(O)CO.

What is the InChIKey of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?

The InChIKey is CIJSXSQZZLPIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O12/c1-21-12-31(47)28-13-24-14-33(39(2,9-11-41-3)54-36(24)34(37(28)53-21)43-17-23-8-10-42-29(23)18-43)55-52-20-40(51,38(50)35(49)32(48)19-44)16-22-4-7-30(46)26-6-5-25(45)15-27(22)26/h4-8,10,12-13,15,17-18,32-33,35,38,41-42,44-46,48-51H,9,11,14,16,19-20H2,1-3H3.

What are the key properties of 3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?

3-[2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 759.81 g/mol, XLogP of 2.61, 14 rotatable bonds, 9 hydrogen bond donors, and 14 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-2,8-dimethyl-2-[2-(methylamino)ethyl]-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163123410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).