4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one

C50H60N3O13+ — CID 163154699

IUPAC4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-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)(CCC1CNC(=O)C13CCCCC3)O2
InChIInChI=1S/C50H59N3O13/c1-4-37-33-13-17-51-36(33)24-53(37)42-44-29(19-35-39(57)18-27(2)64-45(35)42)20-41(48(3,65-44)16-12-30-23-52-47(61)49(30)14-6-5-7-15-49)66-63-26-50(62,46(60)43(59)40(58)25-54)22-28-8-11-38(56)32-10-9-31(55)21-34(28)32/h8-11,13,17-19,21,24,30,37,40-41,43,46,54-56,58-60,62H,4-7,12,14-16,20,22-23,25-26H2,1-3H3,(H,52,61)/p+1
InChIKeyOQPVEJPKIQRDNH-UHFFFAOYSA-O
MW911.04 g/mol
LogP3.36
Rot. Bonds15

About 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one

4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 163154699) has the molecular formula C50H60N3O13+ and a molecular weight of 911.04 g/mol. Its IUPAC name is 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one
PubChem CID163154699
Molecular FormulaC50H60N3O13+
Molecular Weight911.04 g/mol
Exact Mass910.41
IUPAC Name4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-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)(CCC1CNC(=O)C13CCCCC3)O2
InChIInChI=1S/C50H59N3O13/c1-4-37-33-13-17-51-36(33)24-53(37)42-44-29(19-35-39(57)18-27(2)64-45(35)42)20-41(48(3,65-44)16-12-30-23-52-47(61)49(30)14-6-5-7-15-49)66-63-26-50(62,46(60)43(59)40(58)25-54)22-28-8-11-38(56)32-10-9-31(55)21-34(28)32/h8-11,13,17-19,21,24,30,37,40-41,43,46,54-56,58-60,62H,4-7,12,14-16,20,22-23,25-26H2,1-3H3,(H,52,61)/p+1
InChIKeyOQPVEJPKIQRDNH-UHFFFAOYSA-O
XLogP3.36
TPSA245.41 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.04
LogP ≤ 53.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one (CID 163154699) is 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-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)(CCC1CNC(=O)C13CCCCC3)O2.
What is the InChIKey of 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is OQPVEJPKIQRDNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H59N3O13/c1-4-37-33-13-17-51-36(33)24-53(37)42-44-29(19-35-39(57)18-27(2)64-45(35)42)20-41(48(3,65-44)16-12-30-23-52-47(61)49(30)14-6-5-7-15-49)66-63-26-50(62,46(60)43(59)40(58)25-54)22-28-8-11-38(56)32-10-9-31(55)21-34(28)32/h8-11,13,17-19,21,24,30,37,40-41,43,46,54-56,58-60,62H,4-7,12,14-16,20,22-23,25-26H2,1-3H3,(H,52,61)/p+1.
What are the key properties of 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 911.04 g/mol, XLogP of 3.36, 15 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[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)-2,8-dimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 163154699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).