3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide

C75H112N4O34 — CID 163150054

About 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide

3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide (PubChem CID 163150054) has the molecular formula C75H112N4O34 and a molecular weight of 1613.71 g/mol. Its IUPAC name is 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide.

Molecular Properties

• Compound Name: 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide
• PubChem CID: 163150054
• Molecular Formula: C75H112N4O34
• Molecular Weight: 1613.71 g/mol
• Exact Mass: 1612.72
• IUPAC Name: 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide
• SMILES: COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CC(C)([NH+]([O-])O)C(OC6CC(O)C(O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(OC2CC(O)C(OC3CC(C)([NH+]([O-])O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)C(N(C)C)C1O
• InChI: InChI=1S/C75H112N4O34/c1-27-57(85)39(81)20-46(98-27)109-67-32(6)103-49(25-72(67,8)78(93)94)107-64-30(4)101-45(22-41(64)83)106-63-29(3)100-44(19-37(63)76(12)13)105-43-24-74(10,92)55(70(91)97-16)34-17-35-52(60(88)51(34)43)61(89)53-38(80)18-36-66(54(53)59(35)87)112-71-62(90)56(77(14)15)69(75(36,11)113-71)111-48-23-42(84)65(31(5)102-48)108-50-26-73(9,79(95)96)68(33(7)104-50)110-47-21-40(82)58(86)28(2)99-47/h17-18,27-33,37,39-50,55-58,62-65,67-69,71,78-86,88,90,92-93,95H,19-26H2,1-16H3
• InChIKey: MZYDLWXKVSJIGY-UHFFFAOYSA-N
• XLogP: -1.99
• TPSA: 512.36 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 36
• Rotatable Bonds: 19
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.71
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	36

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-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide?

The IUPAC name of 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide (CID 163150054) is 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide.

What is the SMILES notation for 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide?

The canonical SMILES for 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide is COC(=O)C1c2cc3c(c(O)c2C(OC2CC(N(C)C)C(OC4CC(O)C(OC5CC(C)([NH+]([O-])O)C(OC6CC(O)C(O)C(C)O6)C(C)O5)C(C)O4)C(C)O2)CC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(OC2CC(O)C(OC3CC(C)([NH+]([O-])O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)C(N(C)C)C1O.

What is the InChIKey of 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide?

The InChIKey is MZYDLWXKVSJIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H112N4O34/c1-27-57(85)39(81)20-46(98-27)109-67-32(6)103-49(25-72(67,8)78(93)94)107-64-30(4)101-45(22-41(64)83)106-63-29(3)100-44(19-37(63)76(12)13)105-43-24-74(10,92)55(70(91)97-16)34-17-35-52(60(88)51(34)43)61(89)53-38(80)18-36-66(54(53)59(35)87)112-71-62(90)56(77(14)15)69(75(36,11)113-71)111-48-23-42(84)65(31(5)102-48)108-50-26-73(9,79(95)96)68(33(7)104-50)110-47-21-40(82)58(86)28(2)99-47/h17-18,27-33,37,39-50,55-58,62-65,67-69,71,78-86,88,90,92-93,95H,19-26H2,1-16H3.

What are the key properties of 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide?

3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide has a molecular weight of 1613.71 g/mol, XLogP of -1.99, 19 rotatable bonds, 14 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-6-[6-[6-[[24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)azaniumyl]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-(dimethylamino)-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-N-hydroxy-2,4-dimethyloxan-4-amine oxide is sourced from PubChem (CID 163150054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).