(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one

C37H47N3O11 — CID 163164249

IUPAC(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(=O)c2cc3c(c(N4C=C5C=CN=C5C4)c2o1)O[C@](C)(CC[C@@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C37H47N3O11/c1-20-12-26(42)24-13-22-14-29(51-48-19-28(44)32(46)31(45)27(43)18-41)36(2,10-6-23-15-39-35(47)37(23)8-4-3-5-9-37)50-33(22)30(34(24)49-20)40-16-21-7-11-38-25(21)17-40/h7,11-13,16,23,27-29,31-32,41,43-46H,3-6,8-10,14-15,17-19H2,1-2H3,(H,39,47)/t23-,27-,28+,29-,31-,32-,36-/m1/s1
InChIKeySCSGGHSBVZGYQZ-RXMROUIXSA-N
MW709.79 g/mol
LogP1.70
Rot. Bonds12

About (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one

(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one (PubChem CID 163164249) has the molecular formula C37H47N3O11 and a molecular weight of 709.79 g/mol. Its IUPAC name is (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one
PubChem CID163164249
Molecular FormulaC37H47N3O11
Molecular Weight709.79 g/mol
Exact Mass709.32
IUPAC Name(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one
SMILESCc1cc(=O)c2cc3c(c(N4C=C5C=CN=C5C4)c2o1)O[C@](C)(CC[C@@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C37H47N3O11/c1-20-12-26(42)24-13-22-14-29(51-48-19-28(44)32(46)31(45)27(43)18-41)36(2,10-6-23-15-39-35(47)37(23)8-4-3-5-9-37)50-33(22)30(34(24)49-20)40-16-21-7-11-38-25(21)17-40/h7,11-13,16,23,27-29,31-32,41,43-46H,3-6,8-10,14-15,17-19H2,1-2H3,(H,39,47)/t23-,27-,28+,29-,31-,32-,36-/m1/s1
InChIKeySCSGGHSBVZGYQZ-RXMROUIXSA-N
XLogP1.70
TPSA203.75 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.79
LogP ≤ 51.70
H-Bond Donors ≤ 56
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 (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-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 (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one (CID 163164249) is (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one is Cc1cc(=O)c2cc3c(c(N4C=C5C=CN=C5C4)c2o1)O[C@](C)(CC[C@@H]1CNC(=O)C12CCCCC2)[C@H](OOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3.
What is the InChIKey of (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
The InChIKey is SCSGGHSBVZGYQZ-RXMROUIXSA-N. The full InChI is InChI=1S/C37H47N3O11/c1-20-12-26(42)24-13-22-14-29(51-48-19-28(44)32(46)31(45)27(43)18-41)36(2,10-6-23-15-39-35(47)37(23)8-4-3-5-9-37)50-33(22)30(34(24)49-20)40-16-21-7-11-38-25(21)17-40/h7,11-13,16,23,27-29,31-32,41,43-46H,3-6,8-10,14-15,17-19H2,1-2H3,(H,39,47)/t23-,27-,28+,29-,31-,32-,36-/m1/s1.
What are the key properties of (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one?
(4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one has a molecular weight of 709.79 g/mol, XLogP of 1.70, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(2R,3R)-2,8-dimethyl-6-oxo-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]peroxy-10-(6H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-2-yl]ethyl]-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 163164249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).