(2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

C43H48N2O12 — CID 163139715

IUPAC(2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C43H48N2O12/c1-23-14-34(49)31-15-26-16-36(42(2,27-6-4-3-5-7-27)56-39(26)37(40(31)55-23)45-19-25-12-13-44-32(25)20-45)57-54-22-43(53,41(52)38(51)35(50)21-46)18-24-8-11-33(48)29-10-9-28(47)17-30(24)29/h8-15,17,19-20,27,35-36,38,41,44,46-48,50-53H,3-7,16,18,21-22H2,1-2H3/t35-,36-,38-,41+,42-,43+/m1/s1
InChIKeyJIKIRKQOTYQHMF-HLPYBKLRSA-N
MW784.86 g/mol
LogP4.58
Rot. Bonds12

About (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one

(2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 163139715) has the molecular formula C43H48N2O12 and a molecular weight of 784.86 g/mol. Its IUPAC name is (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name(2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
PubChem CID163139715
Molecular FormulaC43H48N2O12
Molecular Weight784.86 g/mol
Exact Mass784.32
IUPAC Name(2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one
SMILESCc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3
InChIInChI=1S/C43H48N2O12/c1-23-14-34(49)31-15-26-16-36(42(2,27-6-4-3-5-7-27)56-39(26)37(40(31)55-23)45-19-25-12-13-44-32(25)20-45)57-54-22-43(53,41(52)38(51)35(50)21-46)18-24-8-11-33(48)29-10-9-28(47)17-30(24)29/h8-15,17,19-20,27,35-36,38,41,44,46-48,50-53H,3-7,16,18,21-22H2,1-2H3/t35-,36-,38-,41+,42-,43+/m1/s1
InChIKeyJIKIRKQOTYQHMF-HLPYBKLRSA-N
XLogP4.58
TPSA220.23 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500784.86
LogP ≤ 54.58
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 (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one with MolForge

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

Launch Full Analysis

Related Compounds

CID 163116971
CID 163116971
CID 163116972
CID 163116972
CID 163116996
CID 163116996
CID 163116997
CID 163116997
CID 163117215
CID 163117215
CID 163117216
CID 163117216
CID 163117237
CID 163117237
CID 163117238
CID 163117238
CID 163117379
CID 163117379
CID 163117380
CID 163117380
CID 163117569
CID 163117569
CID 163117570
CID 163117570

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one (CID 163139715) is (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is Cc1cc(=O)c2cc3c(c(-n4cc5cc[nH]c5c4)c2o1)O[C@](C)(C1CCCCC1)[C@H](OOC[C@@](O)(Cc1ccc(O)c2ccc(O)cc12)[C@@H](O)[C@H](O)[C@H](O)CO)C3.
What is the InChIKey of (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is JIKIRKQOTYQHMF-HLPYBKLRSA-N. The full InChI is InChI=1S/C43H48N2O12/c1-23-14-34(49)31-15-26-16-36(42(2,27-6-4-3-5-7-27)56-39(26)37(40(31)55-23)45-19-25-12-13-44-32(25)20-45)57-54-22-43(53,41(52)38(51)35(50)21-46)18-24-8-11-33(48)29-10-9-28(47)17-30(24)29/h8-15,17,19-20,27,35-36,38,41,44,46-48,50-53H,3-7,16,18,21-22H2,1-2H3/t35-,36-,38-,41+,42-,43+/m1/s1.
What are the key properties of (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one?
(2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 784.86 g/mol, XLogP of 4.58, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-cyclohexyl-3-[(2S,3S,4R,5R)-2-[(4,7-dihydroxynaphthalen-1-yl)methyl]-2,3,4,5,6-pentahydroxyhexyl]peroxy-2,8-dimethyl-10-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-3,4-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 163139715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).