(4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one

C44H54N3O12+ — CID 163138696

IUPAC(4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)O[C@](C)(CC[C@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C44H53N3O12/c1-25-16-33(50)31-17-28-18-35(59-56-24-44(55,40(53)37(52)34(51)23-48)19-26-6-8-30(49)9-7-26)42(2,14-10-29-20-46-41(54)43(29)12-4-3-5-13-43)58-38(28)36(39(31)57-25)47-21-27-11-15-45-32(27)22-47/h6-9,11,15-17,21,29,34-35,37,40,48-49,51-53,55H,3-5,10,12-14,18-20,22-24H2,1-2H3,(H,46,54)/p+1/t29-,34+,35+,37+,40-,42+,44-/m0/s1
InChIKeyIYLMHMIQOABLJG-QYFZXWKYSA-O
MW816.93 g/mol
LogP1.73
Rot. Bonds14

About (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one

(4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 163138696) has the molecular formula C44H54N3O12+ and a molecular weight of 816.93 g/mol. Its IUPAC name is (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one
PubChem CID163138696
Molecular FormulaC44H54N3O12+
Molecular Weight816.93 g/mol
Exact Mass816.37
IUPAC Name(4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)O[C@](C)(CC[C@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C44H53N3O12/c1-25-16-33(50)31-17-28-18-35(59-56-24-44(55,40(53)37(52)34(51)23-48)19-26-6-8-30(49)9-7-26)42(2,14-10-29-20-46-41(54)43(29)12-4-3-5-13-43)58-38(28)36(39(31)57-25)47-21-27-11-15-45-32(27)22-47/h6-9,11,15-17,21,29,34-35,37,40,48-49,51-53,55H,3-5,10,12-14,18-20,22-24H2,1-2H3,(H,46,54)/p+1/t29-,34+,35+,37+,40-,42+,44-/m0/s1
InChIKeyIYLMHMIQOABLJG-QYFZXWKYSA-O
XLogP1.73
TPSA225.18 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.93
LogP ≤ 51.73
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 (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one (CID 163138696) is (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one is Cc1cc(=O)c2cc3c(c([NH+]4C=C5C=CN=C5C4)c2o1)O[C@](C)(CC[C@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)C3.
What is the InChIKey of (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is IYLMHMIQOABLJG-QYFZXWKYSA-O. The full InChI is InChI=1S/C44H53N3O12/c1-25-16-33(50)31-17-28-18-35(59-56-24-44(55,40(53)37(52)34(51)23-48)19-26-6-8-30(49)9-7-26)42(2,14-10-29-20-46-41(54)43(29)12-4-3-5-13-43)58-38(28)36(39(31)57-25)47-21-27-11-15-45-32(27)22-47/h6-9,11,15-17,21,29,34-35,37,40,48-49,51-53,55H,3-5,10,12-14,18-20,22-24H2,1-2H3,(H,46,54)/p+1/t29-,34+,35+,37+,40-,42+,44-/m0/s1.
What are the key properties of (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
(4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 816.93 g/mol, XLogP of 1.73, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-[(2R,3R)-10-(5,6-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-2,8-dimethyl-6-oxo-3-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-[(4-hydroxyphenyl)methyl]hexyl]peroxy-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 163138696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).