methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate

C48H63N2O21- — CID 163129557

About methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate

methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate (PubChem CID 163129557) has the molecular formula C48H63N2O21- and a molecular weight of 1004.02 g/mol. Its IUPAC name is methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate
• PubChem CID: 163129557
• Molecular Formula: C48H63N2O21-
• Molecular Weight: 1004.02 g/mol
• Exact Mass: 1003.39
• IUPAC Name: methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate
• SMILES: COC(=O)C1c2cc3c(c(O)c2CCC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(OC2CC(O)C(OC3CC(C)(N([O-])O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)C(N(C)C)C1O
• InChI: InChI=1S/C48H63N2O21/c1-17-35(54)25(52)14-27(64-17)68-42-19(3)66-29(16-46(42,4)50(61)62)67-40-18(2)65-28(15-26(40)53)69-43-34(49(7)8)39(58)45-70-41-23(48(43,6)71-45)13-24(51)31-32(41)37(56)22-12-21-20(36(55)30(22)38(31)57)10-11-47(5,60)33(21)44(59)63-9/h12-13,17-19,25-29,33-35,39-40,42-43,45,51-55,58,60-61H,10-11,14-16H2,1-9H3/q-1
• InChIKey: ISOBGACUWLSOSA-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 325.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.02
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	8
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 methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate?

The IUPAC name of methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate (CID 163129557) is methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate.

What is the SMILES notation for methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate?

The canonical SMILES for methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate is COC(=O)C1c2cc3c(c(O)c2CCC1(C)O)C(=O)c1c(O)cc2c(c1C3=O)OC1OC2(C)C(OC2CC(O)C(OC3CC(C)(N([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 methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate?

The InChIKey is ISOBGACUWLSOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63N2O21/c1-17-35(54)25(52)14-27(64-17)68-42-19(3)66-29(16-46(42,4)50(61)62)67-40-18(2)65-28(15-26(40)53)69-43-34(49(7)8)39(58)45-70-41-23(48(43,6)71-45)13-24(51)31-32(41)37(56)22-12-21-20(36(55)30(22)38(31)57)10-11-47(5,60)33(21)44(59)63-9/h12-13,17-19,25-29,33-35,39-40,42-43,45,51-55,58,60-61H,10-11,14-16H2,1-9H3/q-1.

What are the key properties of methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate?

methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate has a molecular weight of 1004.02 g/mol, XLogP of 0.67, 9 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 24-[5-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-[hydroxy(oxido)amino]-4,6-dimethyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-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-hexaene-13-carboxylate is sourced from PubChem (CID 163129557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).