3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide

C51H72N2O22 — CID 163162362

About 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide

3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide (PubChem CID 163162362) has the molecular formula C51H72N2O22 and a molecular weight of 1065.13 g/mol. Its IUPAC name is 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide.

Molecular Properties

• Compound Name: 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide
• PubChem CID: 163162362
• Molecular Formula: C51H72N2O22
• Molecular Weight: 1065.13 g/mol
• Exact Mass: 1064.46
• IUPAC Name: 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide
• SMILES: COC1C(OC2OC(C)C(O)C(C)(O)C2OC)c2c(cc3c(c2O)C(=O)c2c(ccc4c2OC2OC4(C)C(OC4CC(C)([NH+]([O-])O)C(OC5OC(C)C(O)C(C)(O)C5OC)C(C)O4)C(N(C)C)C2O)C3=O)CC1(C)O
• InChI: InChI=1S/C51H72N2O22/c1-19-37(58)49(6,61)42(66-12)45(69-19)73-36-27-22(17-48(5,60)41(36)65-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)72-44-34(57)30(52(9)10)40(51(25,8)75-44)71-26-18-47(4,53(63)64)39(21(3)68-26)74-46-43(67-13)50(7,62)38(59)20(2)70-46/h14-16,19-21,26,30,34,36-46,53,55,57-63H,17-18H2,1-13H3
• InChIKey: RLBXGEFSPYPMEB-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 328.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.13
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide?

The IUPAC name of 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide (CID 163162362) is 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide.

What is the SMILES notation for 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide?

The canonical SMILES for 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide is COC1C(OC2OC(C)C(O)C(C)(O)C2OC)c2c(cc3c(c2O)C(=O)c2c(ccc4c2OC2OC4(C)C(OC4CC(C)([NH+]([O-])O)C(OC5OC(C)C(O)C(C)(O)C5OC)C(C)O4)C(N(C)C)C2O)C3=O)CC1(C)O.

What is the InChIKey of 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide?

The InChIKey is RLBXGEFSPYPMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72N2O22/c1-19-37(58)49(6,61)42(66-12)45(69-19)73-36-27-22(17-48(5,60)41(36)65-11)16-24-28(32(27)55)33(56)29-23(31(24)54)14-15-25-35(29)72-44-34(57)30(52(9)10)40(51(25,8)75-44)71-26-18-47(4,53(63)64)39(21(3)68-26)74-46-43(67-13)50(7,62)38(59)20(2)70-46/h14-16,19-21,26,30,34,36-46,53,55,57-63H,17-18H2,1-13H3.

What are the key properties of 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide?

3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide has a molecular weight of 1065.13 g/mol, XLogP of -1.02, 11 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-6-[[13-(4,5-dihydroxy-3-methoxy-4,6-dimethyloxan-2-yl)oxy-23-(dimethylamino)-11,15,22-trihydroxy-12-methoxy-1,11-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2(19),3,5(18),7(16),8,14-hexaen-24-yl]oxy]-N-hydroxy-2,4-dimethyloxan-4-amine oxide is sourced from PubChem (CID 163162362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).