N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide

C36H39ClN2O13 — CID 91546781

IUPACN-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(COC2OC(Cn3c(O)c4ccccc4c3O)C(OC3OC4COC(c5ccccc5)OC4C(O)C3O)C(O)C2O)ccc1Cl
InChIInChI=1S/C36H39ClN2O13/c1-17(40)38-23-13-18(11-12-22(23)37)15-47-35-28(43)26(41)30(24(49-35)14-39-32(45)20-9-5-6-10-21(20)33(39)46)52-36-29(44)27(42)31-25(50-36)16-48-34(51-31)19-7-3-2-4-8-19/h2-13,24-31,34-36,41-46H,14-16H2,1H3,(H,38,40)
InChIKeyWGMHBSQZEHFRGW-UHFFFAOYSA-N
MW743.16 g/mol
LogP2.27
Rot. Bonds9

About N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide

N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide (PubChem CID 91546781) has the molecular formula C36H39ClN2O13 and a molecular weight of 743.16 g/mol. Its IUPAC name is N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide
PubChem CID91546781
Molecular FormulaC36H39ClN2O13
Molecular Weight743.16 g/mol
Exact Mass742.21
IUPAC NameN-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide
SMILESCC(=O)Nc1cc(COC2OC(Cn3c(O)c4ccccc4c3O)C(OC3OC4COC(c5ccccc5)OC4C(O)C3O)C(O)C2O)ccc1Cl
InChIInChI=1S/C36H39ClN2O13/c1-17(40)38-23-13-18(11-12-22(23)37)15-47-35-28(43)26(41)30(24(49-35)14-39-32(45)20-9-5-6-10-21(20)33(39)46)52-36-29(44)27(42)31-25(50-36)16-48-34(51-31)19-7-3-2-4-8-19/h2-13,24-31,34-36,41-46H,14-16H2,1H3,(H,38,40)
InChIKeyWGMHBSQZEHFRGW-UHFFFAOYSA-N
XLogP2.27
TPSA210.79 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.16
LogP ≤ 52.27
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide 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 N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide?
The IUPAC name of N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide (CID 91546781) is N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide.
What is the SMILES notation for N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide?
The canonical SMILES for N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide is CC(=O)Nc1cc(COC2OC(Cn3c(O)c4ccccc4c3O)C(OC3OC4COC(c5ccccc5)OC4C(O)C3O)C(O)C2O)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide?
The InChIKey is WGMHBSQZEHFRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN2O13/c1-17(40)38-23-13-18(11-12-22(23)37)15-47-35-28(43)26(41)30(24(49-35)14-39-32(45)20-9-5-6-10-21(20)33(39)46)52-36-29(44)27(42)31-25(50-36)16-48-34(51-31)19-7-3-2-4-8-19/h2-13,24-31,34-36,41-46H,14-16H2,1H3,(H,38,40).
What are the key properties of N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide?
N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide has a molecular weight of 743.16 g/mol, XLogP of 2.27, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[6-[(1,3-dihydroxyisoindol-2-yl)methyl]-5-[(7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-3,4-dihydroxyoxan-2-yl]oxymethyl]phenyl]acetamide is sourced from PubChem (CID 91546781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).