(4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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

C46H57N3O12 — CID 163140459

About (4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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 163140459) has the molecular formula C46H57N3O12 and a molecular weight of 843.97 g/mol. Its IUPAC name is (4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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: 163140459
• Molecular Formula: C46H57N3O12
• Molecular Weight: 843.97 g/mol
• Exact Mass: 843.39
• IUPAC Name: (4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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
• SMILES: CCC1=C2C=CN=C2CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@H]1CNC(=O)C13CCCCC3)O2
• InChI: InChI=1S/C46H57N3O12/c1-4-34-31-13-17-47-33(31)23-49(34)38-40-28(19-32-35(52)18-26(2)59-41(32)38)20-37(44(3,60-40)16-12-29-22-48-43(56)45(29)14-6-5-7-15-45)61-58-25-46(57,42(55)39(54)36(53)24-50)21-27-8-10-30(51)11-9-27/h8-11,13,17-19,29,36-37,39,42,50-51,53-55,57H,4-7,12,14-16,20-25H2,1-3H3,(H,48,56)/t29-,36+,37+,39+,42-,44+,46-/m0/s1
• InChIKey: JOYNHRAXPHDTCG-MQGKDKFNSA-N
• XLogP: 3.80
• TPSA: 223.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.97
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	7
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 (4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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 163140459) is (4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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 CCC1=C2C=CN=C2CN1c1c2c(cc3c(=O)cc(C)oc13)C[C@@H](OOC[C@@](O)(Cc1ccc(O)cc1)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@](C)(CC[C@H]1CNC(=O)C13CCCCC3)O2.

What is the InChIKey of (4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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 JOYNHRAXPHDTCG-MQGKDKFNSA-N. The full InChI is InChI=1S/C46H57N3O12/c1-4-34-31-13-17-47-33(31)23-49(34)38-40-28(19-32-35(52)18-26(2)59-41(32)38)20-37(44(3,60-40)16-12-29-22-48-43(56)45(29)14-6-5-7-15-45)61-58-25-46(57,42(55)39(54)36(53)24-50)21-27-8-10-30(51)11-9-27/h8-11,13,17-19,29,36-37,39,42,50-51,53-55,57H,4-7,12,14-16,20-25H2,1-3H3,(H,48,56)/t29-,36+,37+,39+,42-,44+,46-/m0/s1.

What are the key properties of (4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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 843.97 g/mol, XLogP of 3.80, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-[(2R,3R)-10-(4-ethyl-6H-pyrrolo[2,3-c]pyrrol-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 163140459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).