[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate

C46H53N3O15 — CID 140647162

About [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate

[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate (PubChem CID 140647162) has the molecular formula C46H53N3O15 and a molecular weight of 887.94 g/mol. Its IUPAC name is [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate
• PubChem CID: 140647162
• Molecular Formula: C46H53N3O15
• Molecular Weight: 887.94 g/mol
• Exact Mass: 887.35
• IUPAC Name: [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OCc2cc(C)c(OC(=O)NC3CC/C=C\CCC3N)c(C)c2)C(O)C(C)O1
• InChI: InChI=1S/C46H53N3O15/c1-21-14-24(15-22(2)43(21)64-45(58)48-28-12-8-6-5-7-11-27(28)47)20-61-44(57)49-29-16-33(62-23(3)38(29)52)63-31-18-46(59,32(51)19-50)17-26-35(31)42(56)37-36(40(26)54)39(53)25-10-9-13-30(60-4)34(25)41(37)55/h5-6,9-10,13-15,23,27-29,31,33,38,50,52,54,56,59H,7-8,11-12,16-20,47H2,1-4H3,(H,48,58)(H,49,57)/b6-5-
• InChIKey: KMODHLJDKMPZGZ-WAYWQWQTSA-N
• XLogP: 3.50
• TPSA: 282.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.94
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate?

The IUPAC name of [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate (CID 140647162) is [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate.

What is the SMILES notation for [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate?

The canonical SMILES for [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OCc2cc(C)c(OC(=O)NC3CC/C=C\CCC3N)c(C)c2)C(O)C(C)O1.

What is the InChIKey of [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate?

The InChIKey is KMODHLJDKMPZGZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C46H53N3O15/c1-21-14-24(15-22(2)43(21)64-45(58)48-28-12-8-6-5-7-11-27(28)47)20-61-44(57)49-29-16-33(62-23(3)38(29)52)63-31-18-46(59,32(51)19-50)17-26-35(31)42(56)37-36(40(26)54)39(53)25-10-9-13-30(60-4)34(25)41(37)55/h5-6,9-10,13-15,23,27-29,31,33,38,50,52,54,56,59H,7-8,11-12,16-20,47H2,1-4H3,(H,48,58)(H,49,57)/b6-5-.

What are the key properties of [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate?

[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate has a molecular weight of 887.94 g/mol, XLogP of 3.50, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate is sourced from PubChem (CID 140647162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).