(4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one

C47H54N4O13 — CID 163130214

IUPAC(4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
SMILESCNC[C@@H]1CC[C@H]([C@@H]2CNC(=O)C2)C[C@]12Oc1c(cc3c(=O)cc(C)oc3c1N1C=C3N=CC=C3C1)C[C@H]2OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C47H54N4O13/c1-24-11-37(55)34-12-28-13-39(64-61-23-46(60,45(59)42(58)38(56)22-52)16-26-4-8-36(54)32-7-6-31(53)15-33(26)32)47(17-25(3-5-30(47)19-48-2)29-14-40(57)50-18-29)63-43(28)41(44(34)62-24)51-20-27-9-10-49-35(27)21-51/h4,6-12,15,21,25,29-30,38-39,42,45,48,52-54,56,58-60H,3,5,13-14,16-20,22-23H2,1-2H3,(H,50,57)/t25-,29-,30-,38+,39+,42+,45-,46-,47-/m0/s1
InChIKeyFVYPEILSFCYVGN-LDIVWICQSA-N
MW882.96 g/mol
LogP2.15
Rot. Bonds14

About (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one

(4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one (PubChem CID 163130214) has the molecular formula C47H54N4O13 and a molecular weight of 882.96 g/mol. Its IUPAC name is (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
PubChem CID163130214
Molecular FormulaC47H54N4O13
Molecular Weight882.96 g/mol
Exact Mass882.37
IUPAC Name(4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one
SMILESCNC[C@@H]1CC[C@H]([C@@H]2CNC(=O)C2)C[C@]12Oc1c(cc3c(=O)cc(C)oc3c1N1C=C3N=CC=C3C1)C[C@H]2OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C47H54N4O13/c1-24-11-37(55)34-12-28-13-39(64-61-23-46(60,45(59)42(58)38(56)22-52)16-26-4-8-36(54)32-7-6-31(53)15-33(26)32)47(17-25(3-5-30(47)19-48-2)29-14-40(57)50-18-29)63-43(28)41(44(34)62-24)51-20-27-9-10-49-35(27)21-51/h4,6-12,15,21,25,29-30,38-39,42,45,48,52-54,56,58-60H,3,5,13-14,16-20,22-23H2,1-2H3,(H,50,57)/t25-,29-,30-,38+,39+,42+,45-,46-,47-/m0/s1
InChIKeyFVYPEILSFCYVGN-LDIVWICQSA-N
XLogP2.15
TPSA256.24 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.96
LogP ≤ 52.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one (CID 163130214) is (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one is CNC[C@@H]1CC[C@H]([C@@H]2CNC(=O)C2)C[C@]12Oc1c(cc3c(=O)cc(C)oc3c1N1C=C3N=CC=C3C1)C[C@H]2OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
The InChIKey is FVYPEILSFCYVGN-LDIVWICQSA-N. The full InChI is InChI=1S/C47H54N4O13/c1-24-11-37(55)34-12-28-13-39(64-61-23-46(60,45(59)42(58)38(56)22-52)16-26-4-8-36(54)32-7-6-31(53)15-33(26)32)47(17-25(3-5-30(47)19-48-2)29-14-40(57)50-18-29)63-43(28)41(44(34)62-24)51-20-27-9-10-49-35(27)21-51/h4,6-12,15,21,25,29-30,38-39,42,45,48,52-54,56,58-60H,3,5,13-14,16-20,22-23H2,1-2H3,(H,50,57)/t25-,29-,30-,38+,39+,42+,45-,46-,47-/m0/s1.
What are the key properties of (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one?
(4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one has a molecular weight of 882.96 g/mol, XLogP of 2.15, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1'S,2S,3R,4'S)-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-8-methyl-4'-(methylaminomethyl)-6-oxo-10-(4H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[3,4-dihydropyrano[3,2-g]chromene-2,3'-cyclohexane]-1'-yl]pyrrolidin-2-one is sourced from PubChem (CID 163130214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).