[hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate

C39H50N4O12 — CID 54707188

About [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate

[hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate (PubChem CID 54707188) has the molecular formula C39H50N4O12 and a molecular weight of 766.84 g/mol. Its IUPAC name is [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate.

Molecular Properties

• Compound Name: [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate
• PubChem CID: 54707188
• Molecular Formula: C39H50N4O12
• Molecular Weight: 766.84 g/mol
• Exact Mass: 766.34
• IUPAC Name: [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate
• SMILES: COc1ccc(C(O)OCOC(=O)N(Cc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)CC(C)(C)C)cc1
• InChI: InChI=1S/C39H50N4O12/c1-38(2,3)17-43(37(51)55-18-54-36(50)19-9-11-22(53-8)12-10-19)16-21-15-25(41(4)5)23-13-20-14-24-29(42(6)7)32(46)28(35(40)49)34(48)39(24,52)33(47)26(20)31(45)27(23)30(21)44/h9-12,15,20,24,29,36,44-45,48,50,52H,13-14,16-18H2,1-8H3,(H2,40,49)
• InChIKey: XQYZXUFFWYAJIT-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 232.86 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.84
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate?

The IUPAC name of [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate (CID 54707188) is [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate.

What is the SMILES notation for [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate?

The canonical SMILES for [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate is COc1ccc(C(O)OCOC(=O)N(Cc2cc(N(C)C)c3c(c2O)C(O)=C2C(=O)C4(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C4CC2C3)CC(C)(C)C)cc1.

What is the InChIKey of [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate?

The InChIKey is XQYZXUFFWYAJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N4O12/c1-38(2,3)17-43(37(51)55-18-54-36(50)19-9-11-22(53-8)12-10-19)16-21-15-25(41(4)5)23-13-20-14-24-29(42(6)7)32(46)28(35(40)49)34(48)39(24,52)33(47)26(20)31(45)27(23)30(21)44/h9-12,15,20,24,29,36,44-45,48,50,52H,13-14,16-18H2,1-8H3,(H2,40,49).

What are the key properties of [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate?

[hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate has a molecular weight of 766.84 g/mol, XLogP of 2.69, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-(4-methoxyphenyl)methoxy]methyl N-[[9-carbamoyl-4,7-bis(dimethylamino)-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]methyl]-N-(2,2-dimethylpropyl)carbamate is sourced from PubChem (CID 54707188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).