4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one

C45H55N3O12 — CID 163140343

IUPAC4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one
SMILESCCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C(C)(CCC1CNC(=O)C13CCCC3)O2
InChIInChI=1S/C45H55N3O12/c1-4-33-30-12-16-46-32(30)22-48(33)37-39-27(18-31-34(51)17-25(2)58-40(31)37)19-36(43(3,59-39)15-11-28-21-47-42(55)44(28)13-5-6-14-44)60-57-24-45(56,41(54)38(53)35(52)23-49)20-26-7-9-29(50)10-8-26/h7-10,12,16-18,22,28,33,35-36,38,41,49-50,52-54,56H,4-6,11,13-15,19-21,23-24H2,1-3H3,(H,47,55)
InChIKeyJOALFGKKVBBRGN-UHFFFAOYSA-N
MW829.94 g/mol
LogP3.40
Rot. Bonds15

About 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one

4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one (PubChem CID 163140343) has the molecular formula C45H55N3O12 and a molecular weight of 829.94 g/mol. Its IUPAC name is 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one
PubChem CID163140343
Molecular FormulaC45H55N3O12
Molecular Weight829.94 g/mol
Exact Mass829.38
IUPAC Name4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one
SMILESCCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C(C)(CCC1CNC(=O)C13CCCC3)O2
InChIInChI=1S/C45H55N3O12/c1-4-33-30-12-16-46-32(30)22-48(33)37-39-27(18-31-34(51)17-25(2)58-40(31)37)19-36(43(3,59-39)15-11-28-21-47-42(55)44(28)13-5-6-14-44)60-57-24-45(56,41(54)38(53)35(52)23-49)20-26-7-9-29(50)10-8-26/h7-10,12,16-18,22,28,33,35-36,38,41,49-50,52-54,56H,4-6,11,13-15,19-21,23-24H2,1-3H3,(H,47,55)
InChIKeyJOALFGKKVBBRGN-UHFFFAOYSA-N
XLogP3.40
TPSA223.98 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.94
LogP ≤ 53.40
H-Bond Donors ≤ 57
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-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one?
The IUPAC name of 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one (CID 163140343) is 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one.
What is the SMILES notation for 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one?
The canonical SMILES for 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one is CCC1C2=CC=NC2=CN1c1c2c(cc3c(=O)cc(C)oc13)CC(OOCC(O)(Cc1ccc(O)cc1)C(O)C(O)C(O)CO)C(C)(CCC1CNC(=O)C13CCCC3)O2.
What is the InChIKey of 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one?
The InChIKey is JOALFGKKVBBRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55N3O12/c1-4-33-30-12-16-46-32(30)22-48(33)37-39-27(18-31-34(51)17-25(2)58-40(31)37)19-36(43(3,59-39)15-11-28-21-47-42(55)44(28)13-5-6-14-44)60-57-24-45(56,41(54)38(53)35(52)23-49)20-26-7-9-29(50)10-8-26/h7-10,12,16-18,22,28,33,35-36,38,41,49-50,52-54,56H,4-6,11,13-15,19-21,23-24H2,1-3H3,(H,47,55).
What are the key properties of 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one?
4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one has a molecular weight of 829.94 g/mol, XLogP of 3.40, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10-(4-ethyl-4H-pyrrolo[2,3-c]pyrrol-5-yl)-2,8-dimethyl-6-oxo-3-[2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.4]nonan-1-one is sourced from PubChem (CID 163140343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).