3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid

C41H42N2O23 — CID 90707417

About 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid (PubChem CID 90707417) has the molecular formula C41H42N2O23 and a molecular weight of 930.78 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid
• PubChem CID: 90707417
• Molecular Formula: C41H42N2O23
• Molecular Weight: 930.78 g/mol
• Exact Mass: 930.22
• IUPAC Name: 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NC(=O)OCc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c([N+](=O)[O-])c2)C(O)C(OC)O1
• InChI: InChI=1S/C41H42N2O23/c1-60-20-5-3-4-15-24(20)31(49)27-26(28(15)46)29(47)16-10-41(57,22(45)12-44)11-21(25(16)32(27)50)63-23-9-17(30(48)38(61-2)65-23)42-40(56)62-13-14-6-7-19(18(8-14)43(58)59)64-39-35(53)33(51)34(52)36(66-39)37(54)55/h3-8,17,21,23,30,33-36,38-39,44,47-48,50-53,57H,9-13H2,1-2H3,(H,42,56)(H,54,55)/t17?,21?,23?,30?,33?,34?,35?,36?,38?,39?,41-/m0/s1
• InChIKey: RQCXSXRFTRWEPM-KVXLUZRGSA-N
• XLogP: -1.27
• TPSA: 387.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.78
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid?

The IUPAC name of 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid (CID 90707417) is 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid?

The canonical SMILES for 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(NC(=O)OCc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)c([N+](=O)[O-])c2)C(O)C(OC)O1.

What is the InChIKey of 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid?

The InChIKey is RQCXSXRFTRWEPM-KVXLUZRGSA-N. The full InChI is InChI=1S/C41H42N2O23/c1-60-20-5-3-4-15-24(20)31(49)27-26(28(15)46)29(47)16-10-41(57,22(45)12-44)11-21(25(16)32(27)50)63-23-9-17(30(48)38(61-2)65-23)42-40(56)62-13-14-6-7-19(18(8-14)43(58)59)64-39-35(53)33(51)34(52)36(66-39)37(54)55/h3-8,17,21,23,30,33-36,38-39,44,47-48,50-53,57H,9-13H2,1-2H3,(H,42,56)(H,54,55)/t17?,21?,23?,30?,33?,34?,35?,36?,38?,39?,41-/m0/s1.

What are the key properties of 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid?

3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid has a molecular weight of 930.78 g/mol, XLogP of -1.27, 13 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trihydroxy-6-[4-[[3-hydroxy-2-methoxy-6-[[(3S)-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-nitrophenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 90707417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).