(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

C77H91N15O30 — CID 157229742

About (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide

(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (PubChem CID 157229742) has the molecular formula C77H91N15O30 and a molecular weight of 1706.65 g/mol. Its IUPAC name is (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

Molecular Properties

• Compound Name: (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
• PubChem CID: 157229742
• Molecular Formula: C77H91N15O30
• Molecular Weight: 1706.65 g/mol
• Exact Mass: 1705.61
• IUPAC Name: (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide
• SMILES: CNC(=O)c1nc(C(N)=O)c2nnn(C)c(=O)n12.CNCc1c(OC)cc(C2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC.CNCc1nc(C(N)=O)c2nnn(C)c(=O)n12.COc1cc(C2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C31H37NO12.C30H34O13.C8H9N7O3.C8H11N7O2/c1-13-38-11-23-29(42-13)26(33)27(34)31(43-23)44-28-16-8-22-21(40-12-41-22)7-15(16)24(25-18(28)10-39-30(25)35)14-5-19(36-3)17(9-32-2)20(6-14)37-4;1-12-37-10-21-28(41-12)24(31)25(32)30(42-21)43-26-15-8-18-17(39-11-40-18)7-14(15)22(23-16(26)9-38-29(23)33)13-5-19(34-2)27(36-4)20(6-13)35-3;1-10-7(17)6-11-3(4(9)16)5-12-13-14(2)8(18)15(5)6;1-10-3-4-11-5(6(9)16)7-12-13-14(2)8(17)15(4)7/h5-8,13,18,23-29,31-34H,9-12H2,1-4H3;5-8,12,16,21-26,28,30-32H,9-11H2,1-4H3;1-2H3,(H2,9,16)(H,10,17);10H,3H2,1-2H3,(H2,9,16)/t13?,18-,23?,24?,25-,26?,27?,28+,29?,31?;12?,16-,21?,22?,23-,24?,25?,26+,28?,30?;;/m00../s1
• InChIKey: ATYQFMHLMXJYQO-DFTLPFQVSA-N
• XLogP: -2.08
• TPSA: 559.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 42
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1706.65
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?

The IUPAC name of (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide (CID 157229742) is (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide.

What is the SMILES notation for (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?

The canonical SMILES for (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is CNC(=O)c1nc(C(N)=O)c2nnn(C)c(=O)n12.CNCc1c(OC)cc(C2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc1OC.CNCc1nc(C(N)=O)c2nnn(C)c(=O)n12.COc1cc(C2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?

The InChIKey is ATYQFMHLMXJYQO-DFTLPFQVSA-N. The full InChI is InChI=1S/C31H37NO12.C30H34O13.C8H9N7O3.C8H11N7O2/c1-13-38-11-23-29(42-13)26(33)27(34)31(43-23)44-28-16-8-22-21(40-12-41-22)7-15(16)24(25-18(28)10-39-30(25)35)14-5-19(36-3)17(9-32-2)20(6-14)37-4;1-12-37-10-21-28(41-12)24(31)25(32)30(42-21)43-26-15-8-18-17(39-11-40-18)7-14(15)22(23-16(26)9-38-29(23)33)13-5-19(34-2)27(36-4)20(6-13)35-3;1-10-7(17)6-11-3(4(9)16)5-12-13-14(2)8(18)15(5)6;1-10-3-4-11-5(6(9)16)7-12-13-14(2)8(17)15(4)7/h5-8,13,18,23-29,31-34H,9-12H2,1-4H3;5-8,12,16,21-26,28,30-32H,9-11H2,1-4H3;1-2H3,(H2,9,16)(H,10,17);10H,3H2,1-2H3,(H2,9,16)/t13?,18-,23?,24?,25-,26?,27?,28+,29?,31?;12?,16-,21?,22?,23-,24?,25?,26+,28?,30?;;/m00../s1.

What are the key properties of (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide?

(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide has a molecular weight of 1706.65 g/mol, XLogP of -2.08, 18 rotatable bonds, 9 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-[3,5-dimethoxy-4-(methylaminomethyl)phenyl]-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;(5S,5aR,8aR)-5-[(7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl)oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;6-N,3-dimethyl-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-6,8-dicarboxamide;3-methyl-6-(methylaminomethyl)-4-oxoimidazo[5,1-d][1,2,3,5]tetrazine-8-carboxamide is sourced from PubChem (CID 157229742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).